N-(2-adamantyl)-1-[(E)-4-(2-aminoethylamino)-3-methyl-4-oxobut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide;N-(2-adamantyl)-1-[(E)-4-(2-aminoethylamino)-3-methyl-4-oxobut-2-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide;(E)-4-[4-(2-adamantylcarbamoyl)-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-2-enoic acid;(E)-4-[4-(2-adamantylcarbamoyl)-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-enoic acid;bis(tert-butyl N-(2-aminoethyl)carbamate);ethyl (E)-4-[4-(2-adamantylcarbamoyl)-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-2-enoate;dihydrochloride

C135H215Cl2N23O22 — CID 159938154

IUPACN-(2-adamantyl)-1-[(E)-4-(2-aminoethylamino)-3-methyl-4-oxobut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide;N-(2-adamantyl)-1-[(E)-4-(2-aminoethylamino)-3-methyl-4-oxobut-2-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide;(E)-4-[4-(2-adamantylcarbamoyl)-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-2-enoic acid;(E)-4-[4-(2-adamantylcarbamoyl)-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-enoic acid;bis(tert-butyl N-(2-aminoethyl)carbamate);ethyl (E)-4-[4-(2-adamantylcarbamoyl)-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-2-enoate;dihydrochloride
SMILESC/C(=C\Cn1ncc(C(=O)NC2C3CC4CC(C3)CC2C4)c1OCC(C)C)C(=O)NCCN.C/C(=C\Cn1ncc(C(=O)NC2C3CC4CC(C3)CC2C4)c1OCC(C)C)C(=O)O.CC(C)(C)OC(=O)NCCN.CC(C)(C)OC(=O)NCCN.CC(C)COc1c(C(=O)NC2C3CC4CC(C3)CC2C4)cnn1/C=C/C(C)C(=O)NCCN.CC(C)COc1c(C(=O)NC2C3CC4CC(C3)CC2C4)cnn1/C=C/C(C)C(=O)O.CCOC(=O)/C(C)=C/Cn1ncc(C(=O)NC2C3CC4CC(C3)CC2C4)c1OCC(C)C.Cl.Cl
InChIInChI=1S/2C25H39N5O3.C25H37N3O4.2C23H33N3O4.2C7H16N2O2.2ClH/c2*1-15(2)14-33-25-21(13-28-30(25)7-4-16(3)23(31)27-6-5-26)24(32)29-22-19-9-17-8-18(11-19)12-20(22)10-17;1-5-31-25(30)16(4)6-7-28-24(32-14-15(2)3)21(13-26-28)23(29)27-22-19-9-17-8-18(11-19)12-20(22)10-17;2*1-13(2)12-30-22-19(11-24-26(22)5-4-14(3)23(28)29)21(27)25-20-17-7-15-6-16(9-17)10-18(20)8-15;2*1-7(2,3)11-6(10)9-5-4-8;;/h4,13,15,17-20,22H,5-12,14,26H2,1-3H3,(H,27,31)(H,29,32);4,7,13,15-20,22H,5-6,8-12,14,26H2,1-3H3,(H,27,31)(H,29,32);6,13,15,17-20,22H,5,7-12,14H2,1-4H3,(H,27,29);4,11,13,15-18,20H,5-10,12H2,1-3H3,(H,25,27)(H,28,29);4-5,11,13-18,20H,6-10,12H2,1-3H3,(H,25,27)(H,28,29);2*4-5,8H2,1-3H3,(H,9,10);2*1H/b16-4+;7-4+;16-6+;14-4+;5-4+;;;;
InChIKeyWBUGFEPQADBCCE-DWPOWISGSA-N
MW2583.25 g/mol
LogP18.08
Rot. Bonds49

About N-(2-adamantyl)-1-[(E)-4-(2-aminoethylamino)-3-methyl-4-oxobut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide;N-(2-adamantyl)-1-[(E)-4-(2-aminoethylamino)-3-methyl-4-oxobut-2-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide;(E)-4-[4-(2-adamantylcarbamoyl)-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-2-enoic acid;(E)-4-[4-(2-adamantylcarbamoyl)-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-enoic acid;bis(tert-butyl N-(2-aminoethyl)carbamate);ethyl (E)-4-[4-(2-adamantylcarbamoyl)-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-2-enoate;dihydrochloride

N-(2-adamantyl)-1-[(E)-4-(2-aminoethylamino)-3-methyl-4-oxobut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide;N-(2-adamantyl)-1-[(E)-4-(2-aminoethylamino)-3-methyl-4-oxobut-2-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide;(E)-4-[4-(2-adamantylcarbamoyl)-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-2-enoic acid;(E)-4-[4-(2-adamantylcarbamoyl)-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-enoic acid;bis(tert-butyl N-(2-aminoethyl)carbamate);ethyl (E)-4-[4-(2-adamantylcarbamoyl)-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-2-enoate;dihydrochloride (PubChem CID 159938154) has the molecular formula C135H215Cl2N23O22 and a molecular weight of 2583.25 g/mol. Its IUPAC name is N-(2-adamantyl)-1-[(E)-4-(2-aminoethylamino)-3-methyl-4-oxobut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide;N-(2-adamantyl)-1-[(E)-4-(2-aminoethylamino)-3-methyl-4-oxobut-2-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide;(E)-4-[4-(2-adamantylcarbamoyl)-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-2-enoic acid;(E)-4-[4-(2-adamantylcarbamoyl)-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-enoic acid;bis(tert-butyl N-(2-aminoethyl)carbamate);ethyl (E)-4-[4-(2-adamantylcarbamoyl)-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-2-enoate;dihydrochloride.

Molecular Properties

Compound NameN-(2-adamantyl)-1-[(E)-4-(2-aminoethylamino)-3-methyl-4-oxobut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide;N-(2-adamantyl)-1-[(E)-4-(2-aminoethylamino)-3-methyl-4-oxobut-2-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide;(E)-4-[4-(2-adamantylcarbamoyl)-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-2-enoic acid;(E)-4-[4-(2-adamantylcarbamoyl)-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-enoic acid;bis(tert-butyl N-(2-aminoethyl)carbamate);ethyl (E)-4-[4-(2-adamantylcarbamoyl)-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-2-enoate;dihydrochloride
PubChem CID159938154
Molecular FormulaC135H215Cl2N23O22
Molecular Weight2583.25 g/mol
Exact Mass2580.58
IUPAC NameN-(2-adamantyl)-1-[(E)-4-(2-aminoethylamino)-3-methyl-4-oxobut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide;N-(2-adamantyl)-1-[(E)-4-(2-aminoethylamino)-3-methyl-4-oxobut-2-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide;(E)-4-[4-(2-adamantylcarbamoyl)-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-2-enoic acid;(E)-4-[4-(2-adamantylcarbamoyl)-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-enoic acid;bis(tert-butyl N-(2-aminoethyl)carbamate);ethyl (E)-4-[4-(2-adamantylcarbamoyl)-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-2-enoate;dihydrochloride
SMILESC/C(=C\Cn1ncc(C(=O)NC2C3CC4CC(C3)CC2C4)c1OCC(C)C)C(=O)NCCN.C/C(=C\Cn1ncc(C(=O)NC2C3CC4CC(C3)CC2C4)c1OCC(C)C)C(=O)O.CC(C)(C)OC(=O)NCCN.CC(C)(C)OC(=O)NCCN.CC(C)COc1c(C(=O)NC2C3CC4CC(C3)CC2C4)cnn1/C=C/C(C)C(=O)NCCN.CC(C)COc1c(C(=O)NC2C3CC4CC(C3)CC2C4)cnn1/C=C/C(C)C(=O)O.CCOC(=O)/C(C)=C/Cn1ncc(C(=O)NC2C3CC4CC(C3)CC2C4)c1OCC(C)C.Cl.Cl
InChIInChI=1S/2C25H39N5O3.C25H37N3O4.2C23H33N3O4.2C7H16N2O2.2ClH/c2*1-15(2)14-33-25-21(13-28-30(25)7-4-16(3)23(31)27-6-5-26)24(32)29-22-19-9-17-8-18(11-19)12-20(22)10-17;1-5-31-25(30)16(4)6-7-28-24(32-14-15(2)3)21(13-26-28)23(29)27-22-19-9-17-8-18(11-19)12-20(22)10-17;2*1-13(2)12-30-22-19(11-24-26(22)5-4-14(3)23(28)29)21(27)25-20-17-7-15-6-16(9-17)10-18(20)8-15;2*1-7(2,3)11-6(10)9-5-4-8;;/h4,13,15,17-20,22H,5-12,14,26H2,1-3H3,(H,27,31)(H,29,32);4,7,13,15-20,22H,5-6,8-12,14,26H2,1-3H3,(H,27,31)(H,29,32);6,13,15,17-20,22H,5,7-12,14H2,1-4H3,(H,27,29);4,11,13,15-18,20H,5-10,12H2,1-3H3,(H,25,27)(H,28,29);4-5,11,13-18,20H,6-10,12H2,1-3H3,(H,25,27)(H,28,29);2*4-5,8H2,1-3H3,(H,9,10);2*1H/b16-4+;7-4+;16-6+;14-4+;5-4+;;;;
InChIKeyWBUGFEPQADBCCE-DWPOWISGSA-N
XLogP18.08
TPSA620.59 Ų
H-Bond Donors15
H-Bond Acceptors34
Rotatable Bonds49
Heavy Atoms182
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002583.25
LogP ≤ 518.08
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-(2-adamantyl)-1-[(E)-4-(2-aminoethylamino)-3-methyl-4-oxobut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide;N-(2-adamantyl)-1-[(E)-4-(2-aminoethylamino)-3-methyl-4-oxobut-2-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide;(E)-4-[4-(2-adamantylcarbamoyl)-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-2-enoic acid;(E)-4-[4-(2-adamantylcarbamoyl)-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-enoic acid;bis(tert-butyl N-(2-aminoethyl)carbamate);ethyl (E)-4-[4-(2-adamantylcarbamoyl)-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-2-enoate;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2-adamantyl)-1-[(E)-4-(2-aminoethylamino)-3-methyl-4-oxobut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide;N-(2-adamantyl)-1-[(E)-4-(2-aminoethylamino)-3-methyl-4-oxobut-2-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide;(E)-4-[4-(2-adamantylcarbamoyl)-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-2-enoic acid;(E)-4-[4-(2-adamantylcarbamoyl)-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-enoic acid;bis(tert-butyl N-(2-aminoethyl)carbamate);ethyl (E)-4-[4-(2-adamantylcarbamoyl)-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-2-enoate;dihydrochloride?
The IUPAC name of N-(2-adamantyl)-1-[(E)-4-(2-aminoethylamino)-3-methyl-4-oxobut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide;N-(2-adamantyl)-1-[(E)-4-(2-aminoethylamino)-3-methyl-4-oxobut-2-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide;(E)-4-[4-(2-adamantylcarbamoyl)-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-2-enoic acid;(E)-4-[4-(2-adamantylcarbamoyl)-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-enoic acid;bis(tert-butyl N-(2-aminoethyl)carbamate);ethyl (E)-4-[4-(2-adamantylcarbamoyl)-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-2-enoate;dihydrochloride (CID 159938154) is N-(2-adamantyl)-1-[(E)-4-(2-aminoethylamino)-3-methyl-4-oxobut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide;N-(2-adamantyl)-1-[(E)-4-(2-aminoethylamino)-3-methyl-4-oxobut-2-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide;(E)-4-[4-(2-adamantylcarbamoyl)-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-2-enoic acid;(E)-4-[4-(2-adamantylcarbamoyl)-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-enoic acid;bis(tert-butyl N-(2-aminoethyl)carbamate);ethyl (E)-4-[4-(2-adamantylcarbamoyl)-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-2-enoate;dihydrochloride.
What is the SMILES notation for N-(2-adamantyl)-1-[(E)-4-(2-aminoethylamino)-3-methyl-4-oxobut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide;N-(2-adamantyl)-1-[(E)-4-(2-aminoethylamino)-3-methyl-4-oxobut-2-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide;(E)-4-[4-(2-adamantylcarbamoyl)-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-2-enoic acid;(E)-4-[4-(2-adamantylcarbamoyl)-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-enoic acid;bis(tert-butyl N-(2-aminoethyl)carbamate);ethyl (E)-4-[4-(2-adamantylcarbamoyl)-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-2-enoate;dihydrochloride?
The canonical SMILES for N-(2-adamantyl)-1-[(E)-4-(2-aminoethylamino)-3-methyl-4-oxobut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide;N-(2-adamantyl)-1-[(E)-4-(2-aminoethylamino)-3-methyl-4-oxobut-2-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide;(E)-4-[4-(2-adamantylcarbamoyl)-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-2-enoic acid;(E)-4-[4-(2-adamantylcarbamoyl)-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-enoic acid;bis(tert-butyl N-(2-aminoethyl)carbamate);ethyl (E)-4-[4-(2-adamantylcarbamoyl)-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-2-enoate;dihydrochloride is C/C(=C\Cn1ncc(C(=O)NC2C3CC4CC(C3)CC2C4)c1OCC(C)C)C(=O)NCCN.C/C(=C\Cn1ncc(C(=O)NC2C3CC4CC(C3)CC2C4)c1OCC(C)C)C(=O)O.CC(C)(C)OC(=O)NCCN.CC(C)(C)OC(=O)NCCN.CC(C)COc1c(C(=O)NC2C3CC4CC(C3)CC2C4)cnn1/C=C/C(C)C(=O)NCCN.CC(C)COc1c(C(=O)NC2C3CC4CC(C3)CC2C4)cnn1/C=C/C(C)C(=O)O.CCOC(=O)/C(C)=C/Cn1ncc(C(=O)NC2C3CC4CC(C3)CC2C4)c1OCC(C)C.Cl.Cl.
What is the InChIKey of N-(2-adamantyl)-1-[(E)-4-(2-aminoethylamino)-3-methyl-4-oxobut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide;N-(2-adamantyl)-1-[(E)-4-(2-aminoethylamino)-3-methyl-4-oxobut-2-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide;(E)-4-[4-(2-adamantylcarbamoyl)-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-2-enoic acid;(E)-4-[4-(2-adamantylcarbamoyl)-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-enoic acid;bis(tert-butyl N-(2-aminoethyl)carbamate);ethyl (E)-4-[4-(2-adamantylcarbamoyl)-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-2-enoate;dihydrochloride?
The InChIKey is WBUGFEPQADBCCE-DWPOWISGSA-N. The full InChI is InChI=1S/2C25H39N5O3.C25H37N3O4.2C23H33N3O4.2C7H16N2O2.2ClH/c2*1-15(2)14-33-25-21(13-28-30(25)7-4-16(3)23(31)27-6-5-26)24(32)29-22-19-9-17-8-18(11-19)12-20(22)10-17;1-5-31-25(30)16(4)6-7-28-24(32-14-15(2)3)21(13-26-28)23(29)27-22-19-9-17-8-18(11-19)12-20(22)10-17;2*1-13(2)12-30-22-19(11-24-26(22)5-4-14(3)23(28)29)21(27)25-20-17-7-15-6-16(9-17)10-18(20)8-15;2*1-7(2,3)11-6(10)9-5-4-8;;/h4,13,15,17-20,22H,5-12,14,26H2,1-3H3,(H,27,31)(H,29,32);4,7,13,15-20,22H,5-6,8-12,14,26H2,1-3H3,(H,27,31)(H,29,32);6,13,15,17-20,22H,5,7-12,14H2,1-4H3,(H,27,29);4,11,13,15-18,20H,5-10,12H2,1-3H3,(H,25,27)(H,28,29);4-5,11,13-18,20H,6-10,12H2,1-3H3,(H,25,27)(H,28,29);2*4-5,8H2,1-3H3,(H,9,10);2*1H/b16-4+;7-4+;16-6+;14-4+;5-4+;;;;.
What are the key properties of N-(2-adamantyl)-1-[(E)-4-(2-aminoethylamino)-3-methyl-4-oxobut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide;N-(2-adamantyl)-1-[(E)-4-(2-aminoethylamino)-3-methyl-4-oxobut-2-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide;(E)-4-[4-(2-adamantylcarbamoyl)-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-2-enoic acid;(E)-4-[4-(2-adamantylcarbamoyl)-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-enoic acid;bis(tert-butyl N-(2-aminoethyl)carbamate);ethyl (E)-4-[4-(2-adamantylcarbamoyl)-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-2-enoate;dihydrochloride?
N-(2-adamantyl)-1-[(E)-4-(2-aminoethylamino)-3-methyl-4-oxobut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide;N-(2-adamantyl)-1-[(E)-4-(2-aminoethylamino)-3-methyl-4-oxobut-2-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide;(E)-4-[4-(2-adamantylcarbamoyl)-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-2-enoic acid;(E)-4-[4-(2-adamantylcarbamoyl)-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-enoic acid;bis(tert-butyl N-(2-aminoethyl)carbamate);ethyl (E)-4-[4-(2-adamantylcarbamoyl)-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-2-enoate;dihydrochloride has a molecular weight of 2583.25 g/mol, XLogP of 18.08, 49 rotatable bonds, 15 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-adamantyl)-1-[(E)-4-(2-aminoethylamino)-3-methyl-4-oxobut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide;N-(2-adamantyl)-1-[(E)-4-(2-aminoethylamino)-3-methyl-4-oxobut-2-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide;(E)-4-[4-(2-adamantylcarbamoyl)-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-2-enoic acid;(E)-4-[4-(2-adamantylcarbamoyl)-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-enoic acid;bis(tert-butyl N-(2-aminoethyl)carbamate);ethyl (E)-4-[4-(2-adamantylcarbamoyl)-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-2-enoate;dihydrochloride is sourced from PubChem (CID 159938154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).