N-[1-[(3-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,6-dimethylquinoline-4-carboxamide

C24H22ClFN4O — CID 118171132

IUPACN-[1-[(3-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,6-dimethylquinoline-4-carboxamide
SMILESCc1ccc2nc(C)cc(C(=O)Nc3c(C)nn(Cc4ccc(F)c(Cl)c4)c3C)c2c1
InChIInChI=1S/C24H22ClFN4O/c1-13-5-8-22-18(9-13)19(10-14(2)27-22)24(31)28-23-15(3)29-30(16(23)4)12-17-6-7-21(26)20(25)11-17/h5-11H,12H2,1-4H3,(H,28,31)
InChIKeyYQYAAWNLPUWROA-UHFFFAOYSA-N
MW436.92 g/mol
LogP5.76
Rot. Bonds4

About N-[1-[(3-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,6-dimethylquinoline-4-carboxamide

N-[1-[(3-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,6-dimethylquinoline-4-carboxamide (PubChem CID 118171132) has the molecular formula C24H22ClFN4O and a molecular weight of 436.92 g/mol. Its IUPAC name is N-[1-[(3-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,6-dimethylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[1-[(3-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,6-dimethylquinoline-4-carboxamide
PubChem CID118171132
Molecular FormulaC24H22ClFN4O
Molecular Weight436.92 g/mol
Exact Mass436.15
IUPAC NameN-[1-[(3-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,6-dimethylquinoline-4-carboxamide
SMILESCc1ccc2nc(C)cc(C(=O)Nc3c(C)nn(Cc4ccc(F)c(Cl)c4)c3C)c2c1
InChIInChI=1S/C24H22ClFN4O/c1-13-5-8-22-18(9-13)19(10-14(2)27-22)24(31)28-23-15(3)29-30(16(23)4)12-17-6-7-21(26)20(25)11-17/h5-11H,12H2,1-4H3,(H,28,31)
InChIKeyYQYAAWNLPUWROA-UHFFFAOYSA-N
XLogP5.76
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.92
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[(3,5-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,6-dimethylquinoline-4-carboxamide
CID 118172418
N-[1-[(2,6-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,6-dimethylquinoline-4-carboxamide
CID 118170908
N-[3,5-dimethyl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-2,6-dimethylquinoline-4-carboxamide
CID 118171037
6-bromo-N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
CID 118170976
2-cyclopropyl-N-[1-[(3,4-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-6-fluoroquinoline-4-carboxamide
CID 118171179
N-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-chloro-4,5-difluorobenzamide
CID 35278379
N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-2-fluorobenzamide
CID 17088839
6-chloro-4-N-[3,5-dimethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide
CID 118171983
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
5-chloro-N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methoxybenzamide
CID 19341336
5-chloro-N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-2-methoxybenzamide
CID 19346674

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,6-dimethylquinoline-4-carboxamide?
The IUPAC name of N-[1-[(3-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,6-dimethylquinoline-4-carboxamide (CID 118171132) is N-[1-[(3-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,6-dimethylquinoline-4-carboxamide.
What is the SMILES notation for N-[1-[(3-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,6-dimethylquinoline-4-carboxamide?
The canonical SMILES for N-[1-[(3-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,6-dimethylquinoline-4-carboxamide is Cc1ccc2nc(C)cc(C(=O)Nc3c(C)nn(Cc4ccc(F)c(Cl)c4)c3C)c2c1.
What is the InChIKey of N-[1-[(3-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,6-dimethylquinoline-4-carboxamide?
The InChIKey is YQYAAWNLPUWROA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN4O/c1-13-5-8-22-18(9-13)19(10-14(2)27-22)24(31)28-23-15(3)29-30(16(23)4)12-17-6-7-21(26)20(25)11-17/h5-11H,12H2,1-4H3,(H,28,31).
What are the key properties of N-[1-[(3-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,6-dimethylquinoline-4-carboxamide?
N-[1-[(3-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,6-dimethylquinoline-4-carboxamide has a molecular weight of 436.92 g/mol, XLogP of 5.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,6-dimethylquinoline-4-carboxamide is sourced from PubChem (CID 118171132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).