N-(2,3-difluoro-6-phenylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide

C18H12F5N3O — CID 68570367

IUPACN-(2,3-difluoro-6-phenylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2c(-c3ccccc3)ccc(F)c2F)c(C(F)(F)F)n1
InChIInChI=1S/C18H12F5N3O/c1-26-9-12(16(25-26)18(21,22)23)17(27)24-15-11(7-8-13(19)14(15)20)10-5-3-2-4-6-10/h2-9H,1H3,(H,24,27)
InChIKeyHQRMIAUOBRHRTC-UHFFFAOYSA-N
MW381.30 g/mol
LogP4.64
Rot. Bonds3

About N-(2,3-difluoro-6-phenylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide

N-(2,3-difluoro-6-phenylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 68570367) has the molecular formula C18H12F5N3O and a molecular weight of 381.30 g/mol. Its IUPAC name is N-(2,3-difluoro-6-phenylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(2,3-difluoro-6-phenylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID68570367
Molecular FormulaC18H12F5N3O
Molecular Weight381.30 g/mol
Exact Mass381.09
IUPAC NameN-(2,3-difluoro-6-phenylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2c(-c3ccccc3)ccc(F)c2F)c(C(F)(F)F)n1
InChIInChI=1S/C18H12F5N3O/c1-26-9-12(16(25-26)18(21,22)23)17(27)24-15-11(7-8-13(19)14(15)20)10-5-3-2-4-6-10/h2-9H,1H3,(H,24,27)
InChIKeyHQRMIAUOBRHRTC-UHFFFAOYSA-N
XLogP4.64
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.30
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-difluoro-6-phenylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-(2,3-difluoro-6-phenylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 68570367) is N-(2,3-difluoro-6-phenylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-(2,3-difluoro-6-phenylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-(2,3-difluoro-6-phenylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide is Cn1cc(C(=O)Nc2c(-c3ccccc3)ccc(F)c2F)c(C(F)(F)F)n1.
What is the InChIKey of N-(2,3-difluoro-6-phenylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is HQRMIAUOBRHRTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F5N3O/c1-26-9-12(16(25-26)18(21,22)23)17(27)24-15-11(7-8-13(19)14(15)20)10-5-3-2-4-6-10/h2-9H,1H3,(H,24,27).
What are the key properties of N-(2,3-difluoro-6-phenylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
N-(2,3-difluoro-6-phenylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 381.30 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-difluoro-6-phenylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 68570367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).