N-(2-adamantyl)-1-[(E)-4-(2-aminoethylamino)-3-methoxy-4-oxobut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide;hydrochloride

C25H40ClN5O4 — CID 162318939

IUPACN-(2-adamantyl)-1-[(E)-4-(2-aminoethylamino)-3-methoxy-4-oxobut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide;hydrochloride
SMILESCOC(/C=C/n1ncc(C(=O)NC2C3CC4CC(C3)CC2C4)c1OCC(C)C)C(=O)NCCN.Cl
InChIInChI=1S/C25H39N5O4.ClH/c1-15(2)14-34-25-20(13-28-30(25)7-4-21(33-3)24(32)27-6-5-26)23(31)29-22-18-9-16-8-17(11-18)12-19(22)10-16;/h4,7,13,15-19,21-22H,5-6,8-12,14,26H2,1-3H3,(H,27,32)(H,29,31);1H/b7-4+;
InChIKeyBOBRJRJEYSELRI-KQGICBIGSA-N
MW510.08 g/mol
LogP2.45
Rot. Bonds11

About N-(2-adamantyl)-1-[(E)-4-(2-aminoethylamino)-3-methoxy-4-oxobut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide;hydrochloride

N-(2-adamantyl)-1-[(E)-4-(2-aminoethylamino)-3-methoxy-4-oxobut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide;hydrochloride (PubChem CID 162318939) has the molecular formula C25H40ClN5O4 and a molecular weight of 510.08 g/mol. Its IUPAC name is N-(2-adamantyl)-1-[(E)-4-(2-aminoethylamino)-3-methoxy-4-oxobut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(2-adamantyl)-1-[(E)-4-(2-aminoethylamino)-3-methoxy-4-oxobut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide;hydrochloride
PubChem CID162318939
Molecular FormulaC25H40ClN5O4
Molecular Weight510.08 g/mol
Exact Mass509.28
IUPAC NameN-(2-adamantyl)-1-[(E)-4-(2-aminoethylamino)-3-methoxy-4-oxobut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide;hydrochloride
SMILESCOC(/C=C/n1ncc(C(=O)NC2C3CC4CC(C3)CC2C4)c1OCC(C)C)C(=O)NCCN.Cl
InChIInChI=1S/C25H39N5O4.ClH/c1-15(2)14-34-25-20(13-28-30(25)7-4-21(33-3)24(32)27-6-5-26)23(31)29-22-18-9-16-8-17(11-18)12-19(22)10-16;/h4,7,13,15-19,21-22H,5-6,8-12,14,26H2,1-3H3,(H,27,32)(H,29,31);1H/b7-4+;
InChIKeyBOBRJRJEYSELRI-KQGICBIGSA-N
XLogP2.45
TPSA120.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.08
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-adamantyl)-1-[(E)-3-[(2-methoxyacetyl)amino]-3-methylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide
CID 70909344
ethyl 4-[4-(2-adamantylcarbamoyl)-5-(2-methylpropoxy)pyrazol-1-yl]-2,2-dimethylbut-3-enoate
CID 91270434
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
N-(2-adamantyl)-1-[3-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide
CID 91001379
methyl N-[(E)-4-[4-[[5-(carbamoyloxymethyl)-2-adamantyl]carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate
CID 25168678
N-(5-hydroxy-2-adamantyl)-1-[4-(methoxyamino)-3,3-dimethyl-4-oxobut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide
CID 90961248
4-[4-(2-adamantylcarbamoyl)-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-2-enoic acid
CID 90902228
[4-[[1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl]methyl N-methylcarbamate
CID 25167608
1-(3-acetamido-3-methylbut-1-enyl)-N-[5-(methoxycarbamoyl)-2-adamantyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide
CID 91221779
[4-[[1-(4-acetamido-3,3-dimethylbut-1-enyl)-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl] carbamate
CID 91592971
methyl N-[4-[4-[(5-methoxy-2-adamantyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate
CID 91026860
1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-[5-(carbamoylamino)-2-adamantyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide
CID 25168275

Frequently Asked Questions

What is the IUPAC name of N-(2-adamantyl)-1-[(E)-4-(2-aminoethylamino)-3-methoxy-4-oxobut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide;hydrochloride?
The IUPAC name of N-(2-adamantyl)-1-[(E)-4-(2-aminoethylamino)-3-methoxy-4-oxobut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide;hydrochloride (CID 162318939) is N-(2-adamantyl)-1-[(E)-4-(2-aminoethylamino)-3-methoxy-4-oxobut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide;hydrochloride.
What is the SMILES notation for N-(2-adamantyl)-1-[(E)-4-(2-aminoethylamino)-3-methoxy-4-oxobut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide;hydrochloride?
The canonical SMILES for N-(2-adamantyl)-1-[(E)-4-(2-aminoethylamino)-3-methoxy-4-oxobut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide;hydrochloride is COC(/C=C/n1ncc(C(=O)NC2C3CC4CC(C3)CC2C4)c1OCC(C)C)C(=O)NCCN.Cl.
What is the InChIKey of N-(2-adamantyl)-1-[(E)-4-(2-aminoethylamino)-3-methoxy-4-oxobut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide;hydrochloride?
The InChIKey is BOBRJRJEYSELRI-KQGICBIGSA-N. The full InChI is InChI=1S/C25H39N5O4.ClH/c1-15(2)14-34-25-20(13-28-30(25)7-4-21(33-3)24(32)27-6-5-26)23(31)29-22-18-9-16-8-17(11-18)12-19(22)10-16;/h4,7,13,15-19,21-22H,5-6,8-12,14,26H2,1-3H3,(H,27,32)(H,29,31);1H/b7-4+;.
What are the key properties of N-(2-adamantyl)-1-[(E)-4-(2-aminoethylamino)-3-methoxy-4-oxobut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide;hydrochloride?
N-(2-adamantyl)-1-[(E)-4-(2-aminoethylamino)-3-methoxy-4-oxobut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide;hydrochloride has a molecular weight of 510.08 g/mol, XLogP of 2.45, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-adamantyl)-1-[(E)-4-(2-aminoethylamino)-3-methoxy-4-oxobut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 162318939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).