1-[3-(aminomethyl)phenyl]-N-[3-(phenylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C25H20F3N5O2 — CID 126665523

IUPAC1-[3-(aminomethyl)phenyl]-N-[3-(phenylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cccc(C(=O)Nc3ccccc3)c2)c1
InChIInChI=1S/C25H20F3N5O2/c26-25(27,28)22-14-21(33(32-22)20-11-4-6-16(12-20)15-29)24(35)31-19-10-5-7-17(13-19)23(34)30-18-8-2-1-3-9-18/h1-14H,15,29H2,(H,30,34)(H,31,35)
InChIKeyHDBCJKHEPGEJHK-UHFFFAOYSA-N
MW479.46 g/mol
LogP4.85
Rot. Bonds6

About 1-[3-(aminomethyl)phenyl]-N-[3-(phenylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-[3-(aminomethyl)phenyl]-N-[3-(phenylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 126665523) has the molecular formula C25H20F3N5O2 and a molecular weight of 479.46 g/mol. Its IUPAC name is 1-[3-(aminomethyl)phenyl]-N-[3-(phenylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[3-(aminomethyl)phenyl]-N-[3-(phenylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID126665523
Molecular FormulaC25H20F3N5O2
Molecular Weight479.46 g/mol
Exact Mass479.16
IUPAC Name1-[3-(aminomethyl)phenyl]-N-[3-(phenylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cccc(C(=O)Nc3ccccc3)c2)c1
InChIInChI=1S/C25H20F3N5O2/c26-25(27,28)22-14-21(33(32-22)20-11-4-6-16(12-20)15-29)24(35)31-19-10-5-7-17(13-19)23(34)30-18-8-2-1-3-9-18/h1-14H,15,29H2,(H,30,34)(H,31,35)
InChIKeyHDBCJKHEPGEJHK-UHFFFAOYSA-N
XLogP4.85
TPSA102.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.46
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)phenyl]-N-[3-(phenylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[3-(aminomethyl)phenyl]-N-[3-(phenylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 126665523) is 1-[3-(aminomethyl)phenyl]-N-[3-(phenylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-[3-(aminomethyl)phenyl]-N-[3-(phenylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[3-(aminomethyl)phenyl]-N-[3-(phenylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cccc(C(=O)Nc3ccccc3)c2)c1.
What is the InChIKey of 1-[3-(aminomethyl)phenyl]-N-[3-(phenylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is HDBCJKHEPGEJHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N5O2/c26-25(27,28)22-14-21(33(32-22)20-11-4-6-16(12-20)15-29)24(35)31-19-10-5-7-17(13-19)23(34)30-18-8-2-1-3-9-18/h1-14H,15,29H2,(H,30,34)(H,31,35).
What are the key properties of 1-[3-(aminomethyl)phenyl]-N-[3-(phenylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-[3-(aminomethyl)phenyl]-N-[3-(phenylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 479.46 g/mol, XLogP of 4.85, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)phenyl]-N-[3-(phenylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 126665523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).