1-[[4-(aminomethyl)phenyl]methyl]-5-(4-chloro-3-methylphenyl)-N-[(2R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]pyrazole-3-carboxamide

C29H35ClN4O — CID 71027925

About 1-[[4-(aminomethyl)phenyl]methyl]-5-(4-chloro-3-methylphenyl)-N-[(2R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]pyrazole-3-carboxamide

1-[[4-(aminomethyl)phenyl]methyl]-5-(4-chloro-3-methylphenyl)-N-[(2R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]pyrazole-3-carboxamide (PubChem CID 71027925) has the molecular formula C29H35ClN4O and a molecular weight of 491.08 g/mol. Its IUPAC name is 1-[[4-(aminomethyl)phenyl]methyl]-5-(4-chloro-3-methylphenyl)-N-[(2R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[[4-(aminomethyl)phenyl]methyl]-5-(4-chloro-3-methylphenyl)-N-[(2R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]pyrazole-3-carboxamide
• PubChem CID: 71027925
• Molecular Formula: C29H35ClN4O
• Molecular Weight: 491.08 g/mol
• Exact Mass: 490.25
• IUPAC Name: 1-[[4-(aminomethyl)phenyl]methyl]-5-(4-chloro-3-methylphenyl)-N-[(2R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]pyrazole-3-carboxamide
• SMILES: Cc1cc(-c2cc(C(=O)N[C@@H]3C4(C)CCC(C4)C3(C)C)nn2Cc2ccc(CN)cc2)ccc1Cl
• InChI: InChI=1S/C29H35ClN4O/c1-18-13-21(9-10-23(18)30)25-14-24(33-34(25)17-20-7-5-19(16-31)6-8-20)26(35)32-27-28(2,3)22-11-12-29(27,4)15-22/h5-10,13-14,22,27H,11-12,15-17,31H2,1-4H3,(H,32,35)/t22?,27-,29?/m0/s1
• InChIKey: GKCMKJMJHHYVLI-AKLPMMLSSA-N
• XLogP: 5.96
• TPSA: 72.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.08
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(aminomethyl)phenyl]methyl]-5-(4-chloro-3-methylphenyl)-N-[(2R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]pyrazole-3-carboxamide?

The IUPAC name of 1-[[4-(aminomethyl)phenyl]methyl]-5-(4-chloro-3-methylphenyl)-N-[(2R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]pyrazole-3-carboxamide (CID 71027925) is 1-[[4-(aminomethyl)phenyl]methyl]-5-(4-chloro-3-methylphenyl)-N-[(2R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]pyrazole-3-carboxamide.

What is the SMILES notation for 1-[[4-(aminomethyl)phenyl]methyl]-5-(4-chloro-3-methylphenyl)-N-[(2R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]pyrazole-3-carboxamide?

The canonical SMILES for 1-[[4-(aminomethyl)phenyl]methyl]-5-(4-chloro-3-methylphenyl)-N-[(2R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]pyrazole-3-carboxamide is Cc1cc(-c2cc(C(=O)N[C@@H]3C4(C)CCC(C4)C3(C)C)nn2Cc2ccc(CN)cc2)ccc1Cl.

What is the InChIKey of 1-[[4-(aminomethyl)phenyl]methyl]-5-(4-chloro-3-methylphenyl)-N-[(2R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]pyrazole-3-carboxamide?

The InChIKey is GKCMKJMJHHYVLI-AKLPMMLSSA-N. The full InChI is InChI=1S/C29H35ClN4O/c1-18-13-21(9-10-23(18)30)25-14-24(33-34(25)17-20-7-5-19(16-31)6-8-20)26(35)32-27-28(2,3)22-11-12-29(27,4)15-22/h5-10,13-14,22,27H,11-12,15-17,31H2,1-4H3,(H,32,35)/t22?,27-,29?/m0/s1.

What are the key properties of 1-[[4-(aminomethyl)phenyl]methyl]-5-(4-chloro-3-methylphenyl)-N-[(2R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]pyrazole-3-carboxamide?

1-[[4-(aminomethyl)phenyl]methyl]-5-(4-chloro-3-methylphenyl)-N-[(2R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]pyrazole-3-carboxamide has a molecular weight of 491.08 g/mol, XLogP of 5.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-(aminomethyl)phenyl]methyl]-5-(4-chloro-3-methylphenyl)-N-[(2R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]pyrazole-3-carboxamide is sourced from PubChem (CID 71027925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).