N-[3-[1-amino-3-cyclopropyl-1-(4-methylphenyl)propyl]phenyl]-2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxamide

C31H35N5O — CID 126681440

About N-[3-[1-amino-3-cyclopropyl-1-(4-methylphenyl)propyl]phenyl]-2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxamide

N-[3-[1-amino-3-cyclopropyl-1-(4-methylphenyl)propyl]phenyl]-2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 126681440) has the molecular formula C31H35N5O and a molecular weight of 493.66 g/mol. Its IUPAC name is N-[3-[1-amino-3-cyclopropyl-1-(4-methylphenyl)propyl]phenyl]-2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[1-amino-3-cyclopropyl-1-(4-methylphenyl)propyl]phenyl]-2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxamide
• PubChem CID: 126681440
• Molecular Formula: C31H35N5O
• Molecular Weight: 493.66 g/mol
• Exact Mass: 493.28
• IUPAC Name: N-[3-[1-amino-3-cyclopropyl-1-(4-methylphenyl)propyl]phenyl]-2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxamide
• SMILES: Cc1ccc(C(N)(CCC2CC2)c2cccc(NC(=O)c3cc(C)nn3-c3cccc(CN)c3)c2)cc1
• InChI: InChI=1S/C31H35N5O/c1-21-9-13-25(14-10-21)31(33,16-15-23-11-12-23)26-6-4-7-27(19-26)34-30(37)29-17-22(2)35-36(29)28-8-3-5-24(18-28)20-32/h3-10,13-14,17-19,23H,11-12,15-16,20,32-33H2,1-2H3,(H,34,37)
• InChIKey: ZGHOHQUEHCWSGB-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 98.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.66
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-amino-3-cyclopropyl-1-(4-methylphenyl)propyl]phenyl]-2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxamide?

The IUPAC name of N-[3-[1-amino-3-cyclopropyl-1-(4-methylphenyl)propyl]phenyl]-2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxamide (CID 126681440) is N-[3-[1-amino-3-cyclopropyl-1-(4-methylphenyl)propyl]phenyl]-2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxamide.

What is the SMILES notation for N-[3-[1-amino-3-cyclopropyl-1-(4-methylphenyl)propyl]phenyl]-2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxamide?

The canonical SMILES for N-[3-[1-amino-3-cyclopropyl-1-(4-methylphenyl)propyl]phenyl]-2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxamide is Cc1ccc(C(N)(CCC2CC2)c2cccc(NC(=O)c3cc(C)nn3-c3cccc(CN)c3)c2)cc1.

What is the InChIKey of N-[3-[1-amino-3-cyclopropyl-1-(4-methylphenyl)propyl]phenyl]-2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxamide?

The InChIKey is ZGHOHQUEHCWSGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O/c1-21-9-13-25(14-10-21)31(33,16-15-23-11-12-23)26-6-4-7-27(19-26)34-30(37)29-17-22(2)35-36(29)28-8-3-5-24(18-28)20-32/h3-10,13-14,17-19,23H,11-12,15-16,20,32-33H2,1-2H3,(H,34,37).

What are the key properties of N-[3-[1-amino-3-cyclopropyl-1-(4-methylphenyl)propyl]phenyl]-2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxamide?

N-[3-[1-amino-3-cyclopropyl-1-(4-methylphenyl)propyl]phenyl]-2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 493.66 g/mol, XLogP of 5.59, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-amino-3-cyclopropyl-1-(4-methylphenyl)propyl]phenyl]-2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 126681440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).