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

C30H30F3N5O3S — CID 126665701

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

1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(2-methylsulfonylphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 126665701) has the molecular formula C30H30F3N5O3S and a molecular weight of 597.66 g/mol. Its IUPAC name is 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(2-methylsulfonylphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(2-methylsulfonylphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
• PubChem CID: 126665701
• Molecular Formula: C30H30F3N5O3S
• Molecular Weight: 597.66 g/mol
• Exact Mass: 597.20
• IUPAC Name: 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(2-methylsulfonylphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
• SMILES: CS(=O)(=O)c1ccccc1C(NCC1CC1)c1cccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CN)c2)c1
• InChI: InChI=1S/C30H30F3N5O3S/c1-42(40,41)26-11-3-2-10-24(26)28(35-18-19-12-13-19)21-7-5-8-22(15-21)36-29(39)25-16-27(30(31,32)33)37-38(25)23-9-4-6-20(14-23)17-34/h2-11,14-16,19,28,35H,12-13,17-18,34H2,1H3,(H,36,39)
• InChIKey: XEAXHMDONDJJBQ-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 119.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.66
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(2-methylsulfonylphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 126665701) is 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(2-methylsulfonylphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

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

The canonical SMILES for 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(2-methylsulfonylphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is CS(=O)(=O)c1ccccc1C(NCC1CC1)c1cccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CN)c2)c1.

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

The InChIKey is XEAXHMDONDJJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N5O3S/c1-42(40,41)26-11-3-2-10-24(26)28(35-18-19-12-13-19)21-7-5-8-22(15-21)36-29(39)25-16-27(30(31,32)33)37-38(25)23-9-4-6-20(14-23)17-34/h2-11,14-16,19,28,35H,12-13,17-18,34H2,1H3,(H,36,39).

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

1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(2-methylsulfonylphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 597.66 g/mol, XLogP of 5.09, 10 rotatable bonds, 3 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-methylsulfonylphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 126665701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).