N-[(S)-cyano-(2,4-difluorophenyl)methyl]-1-phenylpyrazole-4-carboxamide

C18H12F2N4O — CID 95618021

IUPACN-[(S)-cyano-(2,4-difluorophenyl)methyl]-1-phenylpyrazole-4-carboxamide
SMILESN#C[C@@H](NC(=O)c1cnn(-c2ccccc2)c1)c1ccc(F)cc1F
InChIInChI=1S/C18H12F2N4O/c19-13-6-7-15(16(20)8-13)17(9-21)23-18(25)12-10-22-24(11-12)14-4-2-1-3-5-14/h1-8,10-11,17H,(H,23,25)/t17-/m1/s1
InChIKeyWPVRJFWWGCYLHD-QGZVFWFLSA-N
MW338.32 g/mol
LogP3.15
Rot. Bonds4

About N-[(S)-cyano-(2,4-difluorophenyl)methyl]-1-phenylpyrazole-4-carboxamide

N-[(S)-cyano-(2,4-difluorophenyl)methyl]-1-phenylpyrazole-4-carboxamide (PubChem CID 95618021) has the molecular formula C18H12F2N4O and a molecular weight of 338.32 g/mol. Its IUPAC name is N-[(S)-cyano-(2,4-difluorophenyl)methyl]-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(S)-cyano-(2,4-difluorophenyl)methyl]-1-phenylpyrazole-4-carboxamide
PubChem CID95618021
Molecular FormulaC18H12F2N4O
Molecular Weight338.32 g/mol
Exact Mass338.10
IUPAC NameN-[(S)-cyano-(2,4-difluorophenyl)methyl]-1-phenylpyrazole-4-carboxamide
SMILESN#C[C@@H](NC(=O)c1cnn(-c2ccccc2)c1)c1ccc(F)cc1F
InChIInChI=1S/C18H12F2N4O/c19-13-6-7-15(16(20)8-13)17(9-21)23-18(25)12-10-22-24(11-12)14-4-2-1-3-5-14/h1-8,10-11,17H,(H,23,25)/t17-/m1/s1
InChIKeyWPVRJFWWGCYLHD-QGZVFWFLSA-N
XLogP3.15
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[cyano-(2,4-difluorophenyl)methyl]-4-phenylbenzamide
CID 56536876
N-[cyano-(2,4-difluorophenyl)methyl]-4-[3-(trifluoromethyl)pyrazol-1-yl]benzamide
CID 56585394
N-[cyano-(2,4-difluorophenyl)methyl]-4-(2,5-dimethylpyrrol-1-yl)benzamide
CID 56584612
N-[cyano(cyclopropyl)methyl]-1-phenylpyrazole-4-carboxamide
CID 63821420
N-[1-(4-fluorophenyl)-2-methylpropyl]-1-phenylpyrazole-4-carboxamide
CID 24625573
N-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]-1-phenylpyrazole-4-carboxamide
CID 51646823
3-(benzenesulfonamido)-N-[cyano-(2,4-difluorophenyl)methyl]benzamide
CID 56585745
1-phenyl-N-[(1S)-1-phenylethyl]pyrazole-4-carboxamide
CID 27660239
N-[(1S,2S)-1-(2-fluorophenyl)-1-methoxypropan-2-yl]-1-phenylpyrazole-4-carboxamide
CID 97258900
N'-(2-fluorobenzoyl)-1-phenylpyrazole-4-carbohydrazide
CID 26246673
N-(5-chloro-2-fluorophenyl)-1-phenylpyrazole-4-carboxamide
CID 95235133
N-[cyano-(2,4-difluorophenyl)methyl]-1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxamide
CID 86957580

Frequently Asked Questions

What is the IUPAC name of N-[(S)-cyano-(2,4-difluorophenyl)methyl]-1-phenylpyrazole-4-carboxamide?
The IUPAC name of N-[(S)-cyano-(2,4-difluorophenyl)methyl]-1-phenylpyrazole-4-carboxamide (CID 95618021) is N-[(S)-cyano-(2,4-difluorophenyl)methyl]-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(S)-cyano-(2,4-difluorophenyl)methyl]-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-[(S)-cyano-(2,4-difluorophenyl)methyl]-1-phenylpyrazole-4-carboxamide is N#C[C@@H](NC(=O)c1cnn(-c2ccccc2)c1)c1ccc(F)cc1F.
What is the InChIKey of N-[(S)-cyano-(2,4-difluorophenyl)methyl]-1-phenylpyrazole-4-carboxamide?
The InChIKey is WPVRJFWWGCYLHD-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H12F2N4O/c19-13-6-7-15(16(20)8-13)17(9-21)23-18(25)12-10-22-24(11-12)14-4-2-1-3-5-14/h1-8,10-11,17H,(H,23,25)/t17-/m1/s1.
What are the key properties of N-[(S)-cyano-(2,4-difluorophenyl)methyl]-1-phenylpyrazole-4-carboxamide?
N-[(S)-cyano-(2,4-difluorophenyl)methyl]-1-phenylpyrazole-4-carboxamide has a molecular weight of 338.32 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-cyano-(2,4-difluorophenyl)methyl]-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 95618021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).