1-[4-(benzhydrylamino)-1-(cyanomethyl)cyclohexyl]-3-(cyclopropylmethylamino)pyrazole-4-carboxamide

C29H34N6O — CID 170125215

IUPAC1-[4-(benzhydrylamino)-1-(cyanomethyl)cyclohexyl]-3-(cyclopropylmethylamino)pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(NCC3CC3)n2)CCC(NC(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C29H34N6O/c30-18-17-29(35-20-25(27(31)36)28(34-35)32-19-21-11-12-21)15-13-24(14-16-29)33-26(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-10,20-21,24,26,33H,11-17,19H2,(H2,31,36)(H,32,34)
InChIKeyGJUOEXWYZVKJMS-UHFFFAOYSA-N
MW482.63 g/mol
LogP4.73
Rot. Bonds10

About 1-[4-(benzhydrylamino)-1-(cyanomethyl)cyclohexyl]-3-(cyclopropylmethylamino)pyrazole-4-carboxamide

1-[4-(benzhydrylamino)-1-(cyanomethyl)cyclohexyl]-3-(cyclopropylmethylamino)pyrazole-4-carboxamide (PubChem CID 170125215) has the molecular formula C29H34N6O and a molecular weight of 482.63 g/mol. Its IUPAC name is 1-[4-(benzhydrylamino)-1-(cyanomethyl)cyclohexyl]-3-(cyclopropylmethylamino)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-(benzhydrylamino)-1-(cyanomethyl)cyclohexyl]-3-(cyclopropylmethylamino)pyrazole-4-carboxamide
PubChem CID170125215
Molecular FormulaC29H34N6O
Molecular Weight482.63 g/mol
Exact Mass482.28
IUPAC Name1-[4-(benzhydrylamino)-1-(cyanomethyl)cyclohexyl]-3-(cyclopropylmethylamino)pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(NCC3CC3)n2)CCC(NC(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C29H34N6O/c30-18-17-29(35-20-25(27(31)36)28(34-35)32-19-21-11-12-21)15-13-24(14-16-29)33-26(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-10,20-21,24,26,33H,11-17,19H2,(H2,31,36)(H,32,34)
InChIKeyGJUOEXWYZVKJMS-UHFFFAOYSA-N
XLogP4.73
TPSA108.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.63
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzhydrylamino)-1-(cyanomethyl)cyclohexyl]-3-(cyclopropylmethylamino)pyrazole-4-carboxamide?
The IUPAC name of 1-[4-(benzhydrylamino)-1-(cyanomethyl)cyclohexyl]-3-(cyclopropylmethylamino)pyrazole-4-carboxamide (CID 170125215) is 1-[4-(benzhydrylamino)-1-(cyanomethyl)cyclohexyl]-3-(cyclopropylmethylamino)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[4-(benzhydrylamino)-1-(cyanomethyl)cyclohexyl]-3-(cyclopropylmethylamino)pyrazole-4-carboxamide?
The canonical SMILES for 1-[4-(benzhydrylamino)-1-(cyanomethyl)cyclohexyl]-3-(cyclopropylmethylamino)pyrazole-4-carboxamide is N#CCC1(n2cc(C(N)=O)c(NCC3CC3)n2)CCC(NC(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1-[4-(benzhydrylamino)-1-(cyanomethyl)cyclohexyl]-3-(cyclopropylmethylamino)pyrazole-4-carboxamide?
The InChIKey is GJUOEXWYZVKJMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O/c30-18-17-29(35-20-25(27(31)36)28(34-35)32-19-21-11-12-21)15-13-24(14-16-29)33-26(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-10,20-21,24,26,33H,11-17,19H2,(H2,31,36)(H,32,34).
What are the key properties of 1-[4-(benzhydrylamino)-1-(cyanomethyl)cyclohexyl]-3-(cyclopropylmethylamino)pyrazole-4-carboxamide?
1-[4-(benzhydrylamino)-1-(cyanomethyl)cyclohexyl]-3-(cyclopropylmethylamino)pyrazole-4-carboxamide has a molecular weight of 482.63 g/mol, XLogP of 4.73, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzhydrylamino)-1-(cyanomethyl)cyclohexyl]-3-(cyclopropylmethylamino)pyrazole-4-carboxamide is sourced from PubChem (CID 170125215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).