1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(2-hydroxy-3-methoxyphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C30H30F3N5O3 — CID 118356165

About 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(2-hydroxy-3-methoxyphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(2-hydroxy-3-methoxyphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 118356165) has the molecular formula C30H30F3N5O3 and a molecular weight of 565.60 g/mol. Its IUPAC name is 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(2-hydroxy-3-methoxyphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(2-hydroxy-3-methoxyphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
• PubChem CID: 118356165
• Molecular Formula: C30H30F3N5O3
• Molecular Weight: 565.60 g/mol
• Exact Mass: 565.23
• IUPAC Name: 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(2-hydroxy-3-methoxyphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
• SMILES: COc1cccc(C(NCC2CC2)c2cccc(NC(=O)c3cc(C(F)(F)F)nn3-c3cccc(CN)c3)c2)c1O
• InChI: InChI=1S/C30H30F3N5O3/c1-41-25-10-4-9-23(28(25)39)27(35-17-18-11-12-18)20-6-3-7-21(14-20)36-29(40)24-15-26(30(31,32)33)37-38(24)22-8-2-5-19(13-22)16-34/h2-10,13-15,18,27,35,39H,11-12,16-17,34H2,1H3,(H,36,40)
• InChIKey: KCIFFUCEHRXTLF-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 114.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.60
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(2-hydroxy-3-methoxyphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

The IUPAC name of 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(2-hydroxy-3-methoxyphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 118356165) is 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(2-hydroxy-3-methoxyphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

What is the SMILES notation for 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(2-hydroxy-3-methoxyphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

The canonical SMILES for 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(2-hydroxy-3-methoxyphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is COc1cccc(C(NCC2CC2)c2cccc(NC(=O)c3cc(C(F)(F)F)nn3-c3cccc(CN)c3)c2)c1O.

What is the InChIKey of 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(2-hydroxy-3-methoxyphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

The InChIKey is KCIFFUCEHRXTLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N5O3/c1-41-25-10-4-9-23(28(25)39)27(35-17-18-11-12-18)20-6-3-7-21(14-20)36-29(40)24-15-26(30(31,32)33)37-38(24)22-8-2-5-19(13-22)16-34/h2-10,13-15,18,27,35,39H,11-12,16-17,34H2,1H3,(H,36,40).

What are the key properties of 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(2-hydroxy-3-methoxyphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(2-hydroxy-3-methoxyphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 565.60 g/mol, XLogP of 5.41, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(2-hydroxy-3-methoxyphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 118356165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).