3-cyano-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylquinoline-4-carboxamide

C24H20FN5O — CID 118172282

IUPAC3-cyano-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylquinoline-4-carboxamide
SMILESCc1nc2ccccc2c(C(=O)Nc2c(C)nn(Cc3ccc(F)cc3)c2C)c1C#N
InChIInChI=1S/C24H20FN5O/c1-14-20(12-26)22(19-6-4-5-7-21(19)27-14)24(31)28-23-15(2)29-30(16(23)3)13-17-8-10-18(25)11-9-17/h4-11H,13H2,1-3H3,(H,28,31)
InChIKeyZBIRBJSWWSCHDY-UHFFFAOYSA-N
MW413.46 g/mol
LogP4.67
Rot. Bonds4

About 3-cyano-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylquinoline-4-carboxamide

3-cyano-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylquinoline-4-carboxamide (PubChem CID 118172282) has the molecular formula C24H20FN5O and a molecular weight of 413.46 g/mol. Its IUPAC name is 3-cyano-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylquinoline-4-carboxamide.

Molecular Properties

Compound Name3-cyano-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylquinoline-4-carboxamide
PubChem CID118172282
Molecular FormulaC24H20FN5O
Molecular Weight413.46 g/mol
Exact Mass413.17
IUPAC Name3-cyano-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylquinoline-4-carboxamide
SMILESCc1nc2ccccc2c(C(=O)Nc2c(C)nn(Cc3ccc(F)cc3)c2C)c1C#N
InChIInChI=1S/C24H20FN5O/c1-14-20(12-26)22(19-6-4-5-7-21(19)27-14)24(31)28-23-15(2)29-30(16(23)3)13-17-8-10-18(25)11-9-17/h4-11H,13H2,1-3H3,(H,28,31)
InChIKeyZBIRBJSWWSCHDY-UHFFFAOYSA-N
XLogP4.67
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-phenylquinoline-4-carboxamide
CID 1236021
4-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 118191373
2-bromo-N-[1-[(4-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-4-carboxamide
CID 118171425
2-N-[1-[[4-(cyanomethyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 118171849
N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,8-naphthyridine-4-carboxamide
CID 145209059
N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-methoxybenzamide
CID 19409659
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[(4-fluorophenyl)methyl]thiourea
CID 19677964
N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methyl-4-oxo-1H-quinoline-8-carboxamide
CID 46975615
N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 1169262
N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylpyrazole-3-carboxamide
CID 4121548
N-[1-[(4-fluorophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-propanoylquinoline-4-carboxamide
CID 159947517
N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-2-fluorobenzamide
CID 17088839

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylquinoline-4-carboxamide?
The IUPAC name of 3-cyano-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylquinoline-4-carboxamide (CID 118172282) is 3-cyano-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylquinoline-4-carboxamide.
What is the SMILES notation for 3-cyano-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylquinoline-4-carboxamide?
The canonical SMILES for 3-cyano-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylquinoline-4-carboxamide is Cc1nc2ccccc2c(C(=O)Nc2c(C)nn(Cc3ccc(F)cc3)c2C)c1C#N.
What is the InChIKey of 3-cyano-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylquinoline-4-carboxamide?
The InChIKey is ZBIRBJSWWSCHDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN5O/c1-14-20(12-26)22(19-6-4-5-7-21(19)27-14)24(31)28-23-15(2)29-30(16(23)3)13-17-8-10-18(25)11-9-17/h4-11H,13H2,1-3H3,(H,28,31).
What are the key properties of 3-cyano-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylquinoline-4-carboxamide?
3-cyano-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylquinoline-4-carboxamide has a molecular weight of 413.46 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylquinoline-4-carboxamide is sourced from PubChem (CID 118172282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).