N-(3-methylsulfanylphenyl)-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide

C18H14F3N3OS — CID 16579135

IUPACN-(3-methylsulfanylphenyl)-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCSc1cccc(NC(=O)c2cnn(-c3ccccc3)c2C(F)(F)F)c1
InChIInChI=1S/C18H14F3N3OS/c1-26-14-9-5-6-12(10-14)23-17(25)15-11-22-24(16(15)18(19,20)21)13-7-3-2-4-8-13/h2-11H,1H3,(H,23,25)
InChIKeyMTJXVFINTYOSAB-UHFFFAOYSA-N
MW377.39 g/mol
LogP4.87
Rot. Bonds4

About N-(3-methylsulfanylphenyl)-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide

N-(3-methylsulfanylphenyl)-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 16579135) has the molecular formula C18H14F3N3OS and a molecular weight of 377.39 g/mol. Its IUPAC name is N-(3-methylsulfanylphenyl)-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-methylsulfanylphenyl)-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID16579135
Molecular FormulaC18H14F3N3OS
Molecular Weight377.39 g/mol
Exact Mass377.08
IUPAC NameN-(3-methylsulfanylphenyl)-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCSc1cccc(NC(=O)c2cnn(-c3ccccc3)c2C(F)(F)F)c1
InChIInChI=1S/C18H14F3N3OS/c1-26-14-9-5-6-12(10-14)23-17(25)15-11-22-24(16(15)18(19,20)21)13-7-3-2-4-8-13/h2-11H,1H3,(H,23,25)
InChIKeyMTJXVFINTYOSAB-UHFFFAOYSA-N
XLogP4.87
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.39
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylsulfanylphenyl)-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-(3-methylsulfanylphenyl)-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 16579135) is N-(3-methylsulfanylphenyl)-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-(3-methylsulfanylphenyl)-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-(3-methylsulfanylphenyl)-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide is CSc1cccc(NC(=O)c2cnn(-c3ccccc3)c2C(F)(F)F)c1.
What is the InChIKey of N-(3-methylsulfanylphenyl)-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is MTJXVFINTYOSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3OS/c1-26-14-9-5-6-12(10-14)23-17(25)15-11-22-24(16(15)18(19,20)21)13-7-3-2-4-8-13/h2-11H,1H3,(H,23,25).
What are the key properties of N-(3-methylsulfanylphenyl)-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-(3-methylsulfanylphenyl)-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 377.39 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylsulfanylphenyl)-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 16579135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).