N-(2-adamantyl)-1-[(E)-3-[(2-methoxyacetyl)amino]-3-methylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide

C26H40N4O4 — CID 70909344

IUPACN-(2-adamantyl)-1-[(E)-3-[(2-methoxyacetyl)amino]-3-methylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide
SMILESCOCC(=O)NC(C)(C)/C=C/n1ncc(C(=O)NC2C3CC4CC(C3)CC2C4)c1OCC(C)C
InChIInChI=1S/C26H40N4O4/c1-16(2)14-34-25-21(13-27-30(25)7-6-26(3,4)29-22(31)15-33-5)24(32)28-23-19-9-17-8-18(11-19)12-20(23)10-17/h6-7,13,16-20,23H,8-12,14-15H2,1-5H3,(H,28,32)(H,29,31)/b7-6+
InChIKeyGIDHEZMWYYGRDJ-VOTSOKGWSA-N
MW472.63 g/mol
LogP3.48
Rot. Bonds10

About N-(2-adamantyl)-1-[(E)-3-[(2-methoxyacetyl)amino]-3-methylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide

N-(2-adamantyl)-1-[(E)-3-[(2-methoxyacetyl)amino]-3-methylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide (PubChem CID 70909344) has the molecular formula C26H40N4O4 and a molecular weight of 472.63 g/mol. Its IUPAC name is N-(2-adamantyl)-1-[(E)-3-[(2-methoxyacetyl)amino]-3-methylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-adamantyl)-1-[(E)-3-[(2-methoxyacetyl)amino]-3-methylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide
PubChem CID70909344
Molecular FormulaC26H40N4O4
Molecular Weight472.63 g/mol
Exact Mass472.30
IUPAC NameN-(2-adamantyl)-1-[(E)-3-[(2-methoxyacetyl)amino]-3-methylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide
SMILESCOCC(=O)NC(C)(C)/C=C/n1ncc(C(=O)NC2C3CC4CC(C3)CC2C4)c1OCC(C)C
InChIInChI=1S/C26H40N4O4/c1-16(2)14-34-25-21(13-27-30(25)7-6-26(3,4)29-22(31)15-33-5)24(32)28-23-19-9-17-8-18(11-19)12-20(23)10-17/h6-7,13,16-20,23H,8-12,14-15H2,1-5H3,(H,28,32)(H,29,31)/b7-6+
InChIKeyGIDHEZMWYYGRDJ-VOTSOKGWSA-N
XLogP3.48
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.63
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl N-[4-[4-[(5-methoxy-2-adamantyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate
CID 91026860
ethyl 4-[4-(2-adamantylcarbamoyl)-5-(2-methylpropoxy)pyrazol-1-yl]-2,2-dimethylbut-3-enoate
CID 91270434
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
1-(3-acetamido-3-methylbut-1-enyl)-N-[5-(methoxycarbamoyl)-2-adamantyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide
CID 91221779
[4-[[1-[3-methyl-3-(3-methylbutanoylamino)but-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl] carbamate
CID 74425001
1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-(3-methyl-9-bicyclo[3.3.1]nonanyl)-5-(2-methylpropoxy)pyrazole-4-carboxamide
CID 70846285
[4-[[1-[(E)-3-methyl-3-[(2-phenoxyacetyl)amino]but-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl] carbamate
CID 25167876
1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-[5-(carbamoylamino)-2-adamantyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide
CID 25168275
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
9-[[1-(3-acetamido-3-methylbut-1-enyl)-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]bicyclo[3.3.1]nonane-3-carboxylic acid
CID 91472053
[4-[[1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl]methyl N-methylcarbamate
CID 25167608
methyl N-[4-[4-[[3-(carbamoyloxymethyl)-9-bicyclo[3.3.1]nonanyl]carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate
CID 74425164

Frequently Asked Questions

What is the IUPAC name of N-(2-adamantyl)-1-[(E)-3-[(2-methoxyacetyl)amino]-3-methylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide?
The IUPAC name of N-(2-adamantyl)-1-[(E)-3-[(2-methoxyacetyl)amino]-3-methylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide (CID 70909344) is N-(2-adamantyl)-1-[(E)-3-[(2-methoxyacetyl)amino]-3-methylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide.
What is the SMILES notation for N-(2-adamantyl)-1-[(E)-3-[(2-methoxyacetyl)amino]-3-methylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide?
The canonical SMILES for N-(2-adamantyl)-1-[(E)-3-[(2-methoxyacetyl)amino]-3-methylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide is COCC(=O)NC(C)(C)/C=C/n1ncc(C(=O)NC2C3CC4CC(C3)CC2C4)c1OCC(C)C.
What is the InChIKey of N-(2-adamantyl)-1-[(E)-3-[(2-methoxyacetyl)amino]-3-methylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide?
The InChIKey is GIDHEZMWYYGRDJ-VOTSOKGWSA-N. The full InChI is InChI=1S/C26H40N4O4/c1-16(2)14-34-25-21(13-27-30(25)7-6-26(3,4)29-22(31)15-33-5)24(32)28-23-19-9-17-8-18(11-19)12-20(23)10-17/h6-7,13,16-20,23H,8-12,14-15H2,1-5H3,(H,28,32)(H,29,31)/b7-6+.
What are the key properties of N-(2-adamantyl)-1-[(E)-3-[(2-methoxyacetyl)amino]-3-methylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide?
N-(2-adamantyl)-1-[(E)-3-[(2-methoxyacetyl)amino]-3-methylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide has a molecular weight of 472.63 g/mol, XLogP of 3.48, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-adamantyl)-1-[(E)-3-[(2-methoxyacetyl)amino]-3-methylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide is sourced from PubChem (CID 70909344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).