5-methyl-1-phenyl-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]pyrazole-4-carboxamide

C21H16F3N3O — CID 90550697

IUPAC5-methyl-1-phenyl-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]pyrazole-4-carboxamide
SMILESCc1c(C(=O)NCC#Cc2ccccc2C(F)(F)F)cnn1-c1ccccc1
InChIInChI=1S/C21H16F3N3O/c1-15-18(14-26-27(15)17-10-3-2-4-11-17)20(28)25-13-7-9-16-8-5-6-12-19(16)21(22,23)24/h2-6,8,10-12,14H,13H2,1H3,(H,25,28)
InChIKeyOBWVYAPBECCKQR-UHFFFAOYSA-N
MW383.37 g/mol
LogP3.98
Rot. Bonds3

About 5-methyl-1-phenyl-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]pyrazole-4-carboxamide

5-methyl-1-phenyl-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]pyrazole-4-carboxamide (PubChem CID 90550697) has the molecular formula C21H16F3N3O and a molecular weight of 383.37 g/mol. Its IUPAC name is 5-methyl-1-phenyl-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-methyl-1-phenyl-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]pyrazole-4-carboxamide
PubChem CID90550697
Molecular FormulaC21H16F3N3O
Molecular Weight383.37 g/mol
Exact Mass383.12
IUPAC Name5-methyl-1-phenyl-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]pyrazole-4-carboxamide
SMILESCc1c(C(=O)NCC#Cc2ccccc2C(F)(F)F)cnn1-c1ccccc1
InChIInChI=1S/C21H16F3N3O/c1-15-18(14-26-27(15)17-10-3-2-4-11-17)20(28)25-13-7-9-16-8-5-6-12-19(16)21(22,23)24/h2-6,8,10-12,14H,13H2,1H3,(H,25,28)
InChIKeyOBWVYAPBECCKQR-UHFFFAOYSA-N
XLogP3.98
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.37
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-phenyl-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]pyrazole-4-carboxamide?
The IUPAC name of 5-methyl-1-phenyl-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]pyrazole-4-carboxamide (CID 90550697) is 5-methyl-1-phenyl-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-methyl-1-phenyl-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]pyrazole-4-carboxamide?
The canonical SMILES for 5-methyl-1-phenyl-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]pyrazole-4-carboxamide is Cc1c(C(=O)NCC#Cc2ccccc2C(F)(F)F)cnn1-c1ccccc1.
What is the InChIKey of 5-methyl-1-phenyl-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]pyrazole-4-carboxamide?
The InChIKey is OBWVYAPBECCKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O/c1-15-18(14-26-27(15)17-10-3-2-4-11-17)20(28)25-13-7-9-16-8-5-6-12-19(16)21(22,23)24/h2-6,8,10-12,14H,13H2,1H3,(H,25,28).
What are the key properties of 5-methyl-1-phenyl-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]pyrazole-4-carboxamide?
5-methyl-1-phenyl-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]pyrazole-4-carboxamide has a molecular weight of 383.37 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-phenyl-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]pyrazole-4-carboxamide is sourced from PubChem (CID 90550697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).