1-phenyl-N-[2-[(4-pyrazol-1-ylbenzoyl)amino]ethyl]-3-(trifluoromethyl)pyrazole-4-carboxamide;hydrochloride

C23H20ClF3N6O2 — CID 46885187

IUPAC1-phenyl-N-[2-[(4-pyrazol-1-ylbenzoyl)amino]ethyl]-3-(trifluoromethyl)pyrazole-4-carboxamide;hydrochloride
SMILESCl.O=C(NCCNC(=O)c1cn(-c2ccccc2)nc1C(F)(F)F)c1ccc(-n2cccn2)cc1
InChIInChI=1S/C23H19F3N6O2.ClH/c24-23(25,26)20-19(15-32(30-20)17-5-2-1-3-6-17)22(34)28-13-12-27-21(33)16-7-9-18(10-8-16)31-14-4-11-29-31;/h1-11,14-15H,12-13H2,(H,27,33)(H,28,34);1H
InChIKeyVRQBMCXBIWAJIL-UHFFFAOYSA-N
MW504.90 g/mol
LogP3.66
Rot. Bonds7

About 1-phenyl-N-[2-[(4-pyrazol-1-ylbenzoyl)amino]ethyl]-3-(trifluoromethyl)pyrazole-4-carboxamide;hydrochloride

1-phenyl-N-[2-[(4-pyrazol-1-ylbenzoyl)amino]ethyl]-3-(trifluoromethyl)pyrazole-4-carboxamide;hydrochloride (PubChem CID 46885187) has the molecular formula C23H20ClF3N6O2 and a molecular weight of 504.90 g/mol. Its IUPAC name is 1-phenyl-N-[2-[(4-pyrazol-1-ylbenzoyl)amino]ethyl]-3-(trifluoromethyl)pyrazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-phenyl-N-[2-[(4-pyrazol-1-ylbenzoyl)amino]ethyl]-3-(trifluoromethyl)pyrazole-4-carboxamide;hydrochloride
PubChem CID46885187
Molecular FormulaC23H20ClF3N6O2
Molecular Weight504.90 g/mol
Exact Mass504.13
IUPAC Name1-phenyl-N-[2-[(4-pyrazol-1-ylbenzoyl)amino]ethyl]-3-(trifluoromethyl)pyrazole-4-carboxamide;hydrochloride
SMILESCl.O=C(NCCNC(=O)c1cn(-c2ccccc2)nc1C(F)(F)F)c1ccc(-n2cccn2)cc1
InChIInChI=1S/C23H19F3N6O2.ClH/c24-23(25,26)20-19(15-32(30-20)17-5-2-1-3-6-17)22(34)28-13-12-27-21(33)16-7-9-18(10-8-16)31-14-4-11-29-31;/h1-11,14-15H,12-13H2,(H,27,33)(H,28,34);1H
InChIKeyVRQBMCXBIWAJIL-UHFFFAOYSA-N
XLogP3.66
TPSA93.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.90
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-N-[2-[(4-pyrazol-1-ylbenzoyl)amino]ethyl]-3-(trifluoromethyl)pyrazole-4-carboxamide;hydrochloride?
The IUPAC name of 1-phenyl-N-[2-[(4-pyrazol-1-ylbenzoyl)amino]ethyl]-3-(trifluoromethyl)pyrazole-4-carboxamide;hydrochloride (CID 46885187) is 1-phenyl-N-[2-[(4-pyrazol-1-ylbenzoyl)amino]ethyl]-3-(trifluoromethyl)pyrazole-4-carboxamide;hydrochloride.
What is the SMILES notation for 1-phenyl-N-[2-[(4-pyrazol-1-ylbenzoyl)amino]ethyl]-3-(trifluoromethyl)pyrazole-4-carboxamide;hydrochloride?
The canonical SMILES for 1-phenyl-N-[2-[(4-pyrazol-1-ylbenzoyl)amino]ethyl]-3-(trifluoromethyl)pyrazole-4-carboxamide;hydrochloride is Cl.O=C(NCCNC(=O)c1cn(-c2ccccc2)nc1C(F)(F)F)c1ccc(-n2cccn2)cc1.
What is the InChIKey of 1-phenyl-N-[2-[(4-pyrazol-1-ylbenzoyl)amino]ethyl]-3-(trifluoromethyl)pyrazole-4-carboxamide;hydrochloride?
The InChIKey is VRQBMCXBIWAJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N6O2.ClH/c24-23(25,26)20-19(15-32(30-20)17-5-2-1-3-6-17)22(34)28-13-12-27-21(33)16-7-9-18(10-8-16)31-14-4-11-29-31;/h1-11,14-15H,12-13H2,(H,27,33)(H,28,34);1H.
What are the key properties of 1-phenyl-N-[2-[(4-pyrazol-1-ylbenzoyl)amino]ethyl]-3-(trifluoromethyl)pyrazole-4-carboxamide;hydrochloride?
1-phenyl-N-[2-[(4-pyrazol-1-ylbenzoyl)amino]ethyl]-3-(trifluoromethyl)pyrazole-4-carboxamide;hydrochloride has a molecular weight of 504.90 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-N-[2-[(4-pyrazol-1-ylbenzoyl)amino]ethyl]-3-(trifluoromethyl)pyrazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 46885187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).