3-(difluoromethyl)-1-methyl-5-[2-(4-prop-1-ynylphenyl)phenyl]pyrazole-4-carboxamide

C21H17F2N3O — CID 66728277

IUPAC3-(difluoromethyl)-1-methyl-5-[2-(4-prop-1-ynylphenyl)phenyl]pyrazole-4-carboxamide
SMILESCC#Cc1ccc(-c2ccccc2-c2c(C(N)=O)c(C(F)F)nn2C)cc1
InChIInChI=1S/C21H17F2N3O/c1-3-6-13-9-11-14(12-10-13)15-7-4-5-8-16(15)19-17(21(24)27)18(20(22)23)25-26(19)2/h4-5,7-12,20H,1-2H3,(H2,24,27)
InChIKeyVXBCNERGPXLYTK-UHFFFAOYSA-N
MW365.38 g/mol
LogP4.16
Rot. Bonds4

About 3-(difluoromethyl)-1-methyl-5-[2-(4-prop-1-ynylphenyl)phenyl]pyrazole-4-carboxamide

3-(difluoromethyl)-1-methyl-5-[2-(4-prop-1-ynylphenyl)phenyl]pyrazole-4-carboxamide (PubChem CID 66728277) has the molecular formula C21H17F2N3O and a molecular weight of 365.38 g/mol. Its IUPAC name is 3-(difluoromethyl)-1-methyl-5-[2-(4-prop-1-ynylphenyl)phenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(difluoromethyl)-1-methyl-5-[2-(4-prop-1-ynylphenyl)phenyl]pyrazole-4-carboxamide
PubChem CID66728277
Molecular FormulaC21H17F2N3O
Molecular Weight365.38 g/mol
Exact Mass365.13
IUPAC Name3-(difluoromethyl)-1-methyl-5-[2-(4-prop-1-ynylphenyl)phenyl]pyrazole-4-carboxamide
SMILESCC#Cc1ccc(-c2ccccc2-c2c(C(N)=O)c(C(F)F)nn2C)cc1
InChIInChI=1S/C21H17F2N3O/c1-3-6-13-9-11-14(12-10-13)15-7-4-5-8-16(15)19-17(21(24)27)18(20(22)23)25-26(19)2/h4-5,7-12,20H,1-2H3,(H2,24,27)
InChIKeyVXBCNERGPXLYTK-UHFFFAOYSA-N
XLogP4.16
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.38
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(difluoromethyl)-1-methyl-5-[2-[2-(trifluoromethyl)phenyl]phenyl]pyrazole-4-carboxamide
CID 174542921
3-(difluoromethyl)-1-methyl-5-[2-(4,4,5-trifluorocyclohexa-1,5-dien-1-yl)phenyl]pyrazole-4-carboxamide
CID 90165051
5-benzyl-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide
CID 174896670
2-(2,5-dichlorophenyl)benzoic acid;3-(difluoromethyl)-5-[2-(2,5-difluorophenyl)phenyl]-1-methylpyrazole-4-carboxamide;3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid
CID 159702690
1,3-dimethyl-5-[2-[2-(trifluoromethyl)phenyl]phenyl]pyrazole-4-carboxamide
CID 174542849
1-methyl-3-(trifluoromethyl)-5-[2-[2-(trifluoromethyl)phenyl]phenyl]pyrazole-4-carboxamide
CID 174557279
N-[2-chloro-4-(trifluoromethyl)phenoxy]-3-(difluoromethyl)-1-methyl-5-phenylpyrazole-4-carboxamide
CID 175866434
5-[2-(2-chlorophenyl)-4-fluorophenyl]-1,3-dimethylpyrazole-4-carboxamide
CID 175074764
5-[2-(2,3-difluorophenyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 68570369
1,3-dimethyl-5-[2-phenyl-6-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 174542850
5-[2-(4-bromophenyl)phenyl]-4-(difluoromethyl)-2-methyl-1,3-thiazol-1-ium-1-carboxamide
CID 162541987
2-chloro-N-[2-(4-prop-1-ynylphenyl)phenyl]benzamide
CID 59223345

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-1-methyl-5-[2-(4-prop-1-ynylphenyl)phenyl]pyrazole-4-carboxamide?
The IUPAC name of 3-(difluoromethyl)-1-methyl-5-[2-(4-prop-1-ynylphenyl)phenyl]pyrazole-4-carboxamide (CID 66728277) is 3-(difluoromethyl)-1-methyl-5-[2-(4-prop-1-ynylphenyl)phenyl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-(difluoromethyl)-1-methyl-5-[2-(4-prop-1-ynylphenyl)phenyl]pyrazole-4-carboxamide?
The canonical SMILES for 3-(difluoromethyl)-1-methyl-5-[2-(4-prop-1-ynylphenyl)phenyl]pyrazole-4-carboxamide is CC#Cc1ccc(-c2ccccc2-c2c(C(N)=O)c(C(F)F)nn2C)cc1.
What is the InChIKey of 3-(difluoromethyl)-1-methyl-5-[2-(4-prop-1-ynylphenyl)phenyl]pyrazole-4-carboxamide?
The InChIKey is VXBCNERGPXLYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N3O/c1-3-6-13-9-11-14(12-10-13)15-7-4-5-8-16(15)19-17(21(24)27)18(20(22)23)25-26(19)2/h4-5,7-12,20H,1-2H3,(H2,24,27).
What are the key properties of 3-(difluoromethyl)-1-methyl-5-[2-(4-prop-1-ynylphenyl)phenyl]pyrazole-4-carboxamide?
3-(difluoromethyl)-1-methyl-5-[2-(4-prop-1-ynylphenyl)phenyl]pyrazole-4-carboxamide has a molecular weight of 365.38 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-1-methyl-5-[2-(4-prop-1-ynylphenyl)phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 66728277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).