1-[3-(aminomethyl)phenyl]-N-[3-[cyclopropylmethoxy-(2-methoxynaphthalen-1-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C34H31F3N4O3 — CID 126665874

About 1-[3-(aminomethyl)phenyl]-N-[3-[cyclopropylmethoxy-(2-methoxynaphthalen-1-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-[3-(aminomethyl)phenyl]-N-[3-[cyclopropylmethoxy-(2-methoxynaphthalen-1-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 126665874) has the molecular formula C34H31F3N4O3 and a molecular weight of 600.64 g/mol. Its IUPAC name is 1-[3-(aminomethyl)phenyl]-N-[3-[cyclopropylmethoxy-(2-methoxynaphthalen-1-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-[3-(aminomethyl)phenyl]-N-[3-[cyclopropylmethoxy-(2-methoxynaphthalen-1-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
• PubChem CID: 126665874
• Molecular Formula: C34H31F3N4O3
• Molecular Weight: 600.64 g/mol
• Exact Mass: 600.23
• IUPAC Name: 1-[3-(aminomethyl)phenyl]-N-[3-[cyclopropylmethoxy-(2-methoxynaphthalen-1-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
• SMILES: COc1ccc2ccccc2c1C(OCC1CC1)c1cccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CN)c2)c1
• InChI: InChI=1S/C34H31F3N4O3/c1-43-29-15-14-23-7-2-3-11-27(23)31(29)32(44-20-21-12-13-21)24-8-5-9-25(17-24)39-33(42)28-18-30(34(35,36)37)40-41(28)26-10-4-6-22(16-26)19-38/h2-11,14-18,21,32H,12-13,19-20,38H2,1H3,(H,39,42)
• InChIKey: YJZQWEYZTCABEY-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 91.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.64
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)phenyl]-N-[3-[cyclopropylmethoxy-(2-methoxynaphthalen-1-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

The IUPAC name of 1-[3-(aminomethyl)phenyl]-N-[3-[cyclopropylmethoxy-(2-methoxynaphthalen-1-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 126665874) is 1-[3-(aminomethyl)phenyl]-N-[3-[cyclopropylmethoxy-(2-methoxynaphthalen-1-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

What is the SMILES notation for 1-[3-(aminomethyl)phenyl]-N-[3-[cyclopropylmethoxy-(2-methoxynaphthalen-1-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

The canonical SMILES for 1-[3-(aminomethyl)phenyl]-N-[3-[cyclopropylmethoxy-(2-methoxynaphthalen-1-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is COc1ccc2ccccc2c1C(OCC1CC1)c1cccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CN)c2)c1.

What is the InChIKey of 1-[3-(aminomethyl)phenyl]-N-[3-[cyclopropylmethoxy-(2-methoxynaphthalen-1-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

The InChIKey is YJZQWEYZTCABEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31F3N4O3/c1-43-29-15-14-23-7-2-3-11-27(23)31(29)32(44-20-21-12-13-21)24-8-5-9-25(17-24)39-33(42)28-18-30(34(35,36)37)40-41(28)26-10-4-6-22(16-26)19-38/h2-11,14-18,21,32H,12-13,19-20,38H2,1H3,(H,39,42).

What are the key properties of 1-[3-(aminomethyl)phenyl]-N-[3-[cyclopropylmethoxy-(2-methoxynaphthalen-1-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

1-[3-(aminomethyl)phenyl]-N-[3-[cyclopropylmethoxy-(2-methoxynaphthalen-1-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 600.64 g/mol, XLogP of 7.28, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(aminomethyl)phenyl]-N-[3-[cyclopropylmethoxy-(2-methoxynaphthalen-1-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 126665874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).