5-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)-3-(4-cyclohexyloxyphenyl)pyrazole-4-carboxamide

C24H29N5O3 — CID 163208541

IUPAC5-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)-3-(4-cyclohexyloxyphenyl)pyrazole-4-carboxamide
SMILESCC#CC(=O)N1CCC(n2nc(-c3ccc(OC4CCCCC4)cc3)c(C(N)=O)c2N)C1
InChIInChI=1S/C24H29N5O3/c1-2-6-20(30)28-14-13-17(15-28)29-23(25)21(24(26)31)22(27-29)16-9-11-19(12-10-16)32-18-7-4-3-5-8-18/h9-12,17-18H,3-5,7-8,13-15,25H2,1H3,(H2,26,31)
InChIKeyNFNNDAVMBNYLID-UHFFFAOYSA-N
MW435.53 g/mol
LogP2.74
Rot. Bonds5

About 5-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)-3-(4-cyclohexyloxyphenyl)pyrazole-4-carboxamide

5-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)-3-(4-cyclohexyloxyphenyl)pyrazole-4-carboxamide (PubChem CID 163208541) has the molecular formula C24H29N5O3 and a molecular weight of 435.53 g/mol. Its IUPAC name is 5-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)-3-(4-cyclohexyloxyphenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)-3-(4-cyclohexyloxyphenyl)pyrazole-4-carboxamide
PubChem CID163208541
Molecular FormulaC24H29N5O3
Molecular Weight435.53 g/mol
Exact Mass435.23
IUPAC Name5-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)-3-(4-cyclohexyloxyphenyl)pyrazole-4-carboxamide
SMILESCC#CC(=O)N1CCC(n2nc(-c3ccc(OC4CCCCC4)cc3)c(C(N)=O)c2N)C1
InChIInChI=1S/C24H29N5O3/c1-2-6-20(30)28-14-13-17(15-28)29-23(25)21(24(26)31)22(27-29)16-9-11-19(12-10-16)32-18-7-4-3-5-8-18/h9-12,17-18H,3-5,7-8,13-15,25H2,1H3,(H2,26,31)
InChIKeyNFNNDAVMBNYLID-UHFFFAOYSA-N
XLogP2.74
TPSA116.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[5-amino-4-carbamoyl-3-(4-cyclohexyloxyphenyl)pyrazol-1-yl]pyrrolidine-1-carboxylate
CID 163208525
5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-(4-cyclopropyloxyphenyl)pyrazole-4-carboxamide
CID 73051625
5-amino-1-(1-but-2-ynoylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 123581302
5-amino-1-[(4S)-1-but-2-ynoylazocan-4-yl]-3-(6-phenoxy-3-pyridinyl)pyrazole-4-carboxamide
CID 138549596
5-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;1-(1-but-2-ynoylpiperidin-4-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-4-yl)pyrazole-4-carboxamide
CID 161201505
5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-(4-propoxyphenyl)pyrazole-4-carboxamide
CID 73051626
5-amino-1-[(3R)-1-[(Z)-4,4-dihydroxybut-2-enoyl]pyrrolidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide
CID 129157921
5-amino-1-[(3R)-1-cyanopiperidin-3-yl]-3-[4-(4-methylphenoxy)phenyl]pyrazole-4-carboxamide
CID 118445299
5-amino-1-[(4S)-1-prop-2-enoylazocan-4-yl]-3-(4-propoxyphenyl)pyrazole-4-carboxamide
CID 138549514
5-amino-1-(1-but-2-ynoylazonan-5-yl)-3-[4-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide
CID 123938179
6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-7-(4-cyclohexyloxyphenyl)purin-8-one
CID 89455060
5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-(4-propoxyphenyl)pyrazole-4-carboxamide;bis(5-amino-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)-3-(4-propoxyphenyl)pyrazole-4-carboxamide)
CID 161052511

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)-3-(4-cyclohexyloxyphenyl)pyrazole-4-carboxamide?
The IUPAC name of 5-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)-3-(4-cyclohexyloxyphenyl)pyrazole-4-carboxamide (CID 163208541) is 5-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)-3-(4-cyclohexyloxyphenyl)pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)-3-(4-cyclohexyloxyphenyl)pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)-3-(4-cyclohexyloxyphenyl)pyrazole-4-carboxamide is CC#CC(=O)N1CCC(n2nc(-c3ccc(OC4CCCCC4)cc3)c(C(N)=O)c2N)C1.
What is the InChIKey of 5-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)-3-(4-cyclohexyloxyphenyl)pyrazole-4-carboxamide?
The InChIKey is NFNNDAVMBNYLID-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O3/c1-2-6-20(30)28-14-13-17(15-28)29-23(25)21(24(26)31)22(27-29)16-9-11-19(12-10-16)32-18-7-4-3-5-8-18/h9-12,17-18H,3-5,7-8,13-15,25H2,1H3,(H2,26,31).
What are the key properties of 5-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)-3-(4-cyclohexyloxyphenyl)pyrazole-4-carboxamide?
5-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)-3-(4-cyclohexyloxyphenyl)pyrazole-4-carboxamide has a molecular weight of 435.53 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)-3-(4-cyclohexyloxyphenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 163208541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).