6-bromo-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-4-carboxamide

C22H18BrFN4O — CID 118171051

IUPAC6-bromo-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-4-carboxamide
SMILESCc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)c1ccnc2ccc(Br)cc12
InChIInChI=1S/C22H18BrFN4O/c1-13-21(14(2)28(27-13)12-15-3-6-17(24)7-4-15)26-22(29)18-9-10-25-20-8-5-16(23)11-19(18)20/h3-11H,12H2,1-2H3,(H,26,29)
InChIKeyIXIWURKCKSJNQL-UHFFFAOYSA-N
MW453.32 g/mol
LogP5.25
Rot. Bonds4

About 6-bromo-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-4-carboxamide

6-bromo-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-4-carboxamide (PubChem CID 118171051) has the molecular formula C22H18BrFN4O and a molecular weight of 453.32 g/mol. Its IUPAC name is 6-bromo-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-4-carboxamide.

Molecular Properties

Compound Name6-bromo-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-4-carboxamide
PubChem CID118171051
Molecular FormulaC22H18BrFN4O
Molecular Weight453.32 g/mol
Exact Mass452.06
IUPAC Name6-bromo-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-4-carboxamide
SMILESCc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)c1ccnc2ccc(Br)cc12
InChIInChI=1S/C22H18BrFN4O/c1-13-21(14(2)28(27-13)12-15-3-6-17(24)7-4-15)26-22(29)18-9-10-25-20-8-5-16(23)11-19(18)20/h3-11H,12H2,1-2H3,(H,26,29)
InChIKeyIXIWURKCKSJNQL-UHFFFAOYSA-N
XLogP5.25
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.32
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,8-naphthyridine-4-carboxamide
CID 145209059
7-bromo-2-cyclopropyl-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-4-carboxamide
CID 118171105
N-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-chloro-4,5-difluorobenzamide
CID 35278379
6-bromo-N-[1-[(4-hydroxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
CID 118170912
6-bromo-N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
CID 118170976
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-6-bromo-2-(trifluoromethyl)quinoline-4-carboxamide
CID 118171129
6-bromo-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
CID 118171898
6-bromo-N-[3,5-dimethyl-1-[[4-(methylcarbamoyl)phenyl]methyl]pyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
CID 118172170
methyl 4-[[4-[[6-bromo-2-(trifluoromethyl)quinoline-4-carbonyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate
CID 118171135
5-[(4-bromo-2-chlorophenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]furan-2-carboxamide
CID 19409760
6-bromo-N-[1-[[4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
CID 118172267
N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-phenylquinoline-4-carboxamide
CID 1236021

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-4-carboxamide?
The IUPAC name of 6-bromo-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-4-carboxamide (CID 118171051) is 6-bromo-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-4-carboxamide.
What is the SMILES notation for 6-bromo-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-4-carboxamide?
The canonical SMILES for 6-bromo-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-4-carboxamide is Cc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)c1ccnc2ccc(Br)cc12.
What is the InChIKey of 6-bromo-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-4-carboxamide?
The InChIKey is IXIWURKCKSJNQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrFN4O/c1-13-21(14(2)28(27-13)12-15-3-6-17(24)7-4-15)26-22(29)18-9-10-25-20-8-5-16(23)11-19(18)20/h3-11H,12H2,1-2H3,(H,26,29).
What are the key properties of 6-bromo-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-4-carboxamide?
6-bromo-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-4-carboxamide has a molecular weight of 453.32 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-4-carboxamide is sourced from PubChem (CID 118171051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).