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

C28H23FN4O — CID 1236021

IUPACN-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-phenylquinoline-4-carboxamide
SMILESCc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)c1cc(-c2ccccc2)nc2ccccc12
InChIInChI=1S/C28H23FN4O/c1-18-27(19(2)33(32-18)17-20-12-14-22(29)15-13-20)31-28(34)24-16-26(21-8-4-3-5-9-21)30-25-11-7-6-10-23(24)25/h3-16H,17H2,1-2H3,(H,31,34)
InChIKeyZKUCQONRNUNLDG-UHFFFAOYSA-N
MW450.52 g/mol
LogP6.15
Rot. Bonds5

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

N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-phenylquinoline-4-carboxamide (PubChem CID 1236021) has the molecular formula C28H23FN4O and a molecular weight of 450.52 g/mol. Its IUPAC name is N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-phenylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-phenylquinoline-4-carboxamide
PubChem CID1236021
Molecular FormulaC28H23FN4O
Molecular Weight450.52 g/mol
Exact Mass450.19
IUPAC NameN-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-phenylquinoline-4-carboxamide
SMILESCc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)c1cc(-c2ccccc2)nc2ccccc12
InChIInChI=1S/C28H23FN4O/c1-18-27(19(2)33(32-18)17-20-12-14-22(29)15-13-20)31-28(34)24-16-26(21-8-4-3-5-9-21)30-25-11-7-6-10-23(24)25/h3-16H,17H2,1-2H3,(H,31,34)
InChIKeyZKUCQONRNUNLDG-UHFFFAOYSA-N
XLogP6.15
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.52
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 118191373
N-[1-[(4-fluorophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-propanoylquinoline-4-carboxamide
CID 159947517
3-cyano-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylquinoline-4-carboxamide
CID 118172282
N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(1,5-dimethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19512504
2-bromo-N-[1-[(4-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-4-carboxamide
CID 118171425
4-N-[1-[(4-acetylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 140770531
7-bromo-2-cyclopropyl-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-4-carboxamide
CID 118171105
N-[3,5-dimethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-2-methoxyquinoline-4-carboxamide
CID 118171295
N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,8-naphthyridine-4-carboxamide
CID 145209059
2-cyclopropyl-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-8-(trifluoromethyl)quinoline-4-carboxamide
CID 118171152
N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-2-fluorobenzamide
CID 17088839
2-(1-ethyl-3-methylpyrazol-4-yl)-N-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-4-carboxamide
CID 19511541

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-phenylquinoline-4-carboxamide?
The IUPAC name of N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-phenylquinoline-4-carboxamide (CID 1236021) is N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-phenylquinoline-4-carboxamide.
What is the SMILES notation for N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-phenylquinoline-4-carboxamide?
The canonical SMILES for N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-phenylquinoline-4-carboxamide is Cc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)c1cc(-c2ccccc2)nc2ccccc12.
What is the InChIKey of N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-phenylquinoline-4-carboxamide?
The InChIKey is ZKUCQONRNUNLDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN4O/c1-18-27(19(2)33(32-18)17-20-12-14-22(29)15-13-20)31-28(34)24-16-26(21-8-4-3-5-9-21)30-25-11-7-6-10-23(24)25/h3-16H,17H2,1-2H3,(H,31,34).
What are the key properties of N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-phenylquinoline-4-carboxamide?
N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-phenylquinoline-4-carboxamide has a molecular weight of 450.52 g/mol, XLogP of 6.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-phenylquinoline-4-carboxamide is sourced from PubChem (CID 1236021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).