6-bromo-N-[1-[(4-hydroxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide

C23H18BrF3N4O2 — CID 118170912

IUPAC6-bromo-N-[1-[(4-hydroxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
SMILESCc1nn(Cc2ccc(O)cc2)c(C)c1NC(=O)c1cc(C(F)(F)F)nc2ccc(Br)cc12
InChIInChI=1S/C23H18BrF3N4O2/c1-12-21(13(2)31(30-12)11-14-3-6-16(32)7-4-14)29-22(33)18-10-20(23(25,26)27)28-19-8-5-15(24)9-17(18)19/h3-10,32H,11H2,1-2H3,(H,29,33)
InChIKeyXCZPATCEWHIGIP-UHFFFAOYSA-N
MW519.32 g/mol
LogP5.84
Rot. Bonds4

About 6-bromo-N-[1-[(4-hydroxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide

6-bromo-N-[1-[(4-hydroxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide (PubChem CID 118170912) has the molecular formula C23H18BrF3N4O2 and a molecular weight of 519.32 g/mol. Its IUPAC name is 6-bromo-N-[1-[(4-hydroxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide.

Molecular Properties

Compound Name6-bromo-N-[1-[(4-hydroxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
PubChem CID118170912
Molecular FormulaC23H18BrF3N4O2
Molecular Weight519.32 g/mol
Exact Mass518.06
IUPAC Name6-bromo-N-[1-[(4-hydroxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
SMILESCc1nn(Cc2ccc(O)cc2)c(C)c1NC(=O)c1cc(C(F)(F)F)nc2ccc(Br)cc12
InChIInChI=1S/C23H18BrF3N4O2/c1-12-21(13(2)31(30-12)11-14-3-6-16(32)7-4-14)29-22(33)18-10-20(23(25,26)27)28-19-8-5-15(24)9-17(18)19/h3-10,32H,11H2,1-2H3,(H,29,33)
InChIKeyXCZPATCEWHIGIP-UHFFFAOYSA-N
XLogP5.84
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.32
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-[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
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
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-(piperidine-1-carbonyl)phenyl]methyl]pyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
CID 126561388
6-bromo-N-[1-[[4-[2-(dimethylamino)ethyl-methylcarbamoyl]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
CID 118171810
6-bromo-N-[1-[[4-[3-(dimethylamino)propylcarbamoyl]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
CID 118172089
6-bromo-N-[1-[(3-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
CID 118171017
methyl (2S)-2-[[4-[[4-[[6-bromo-2-(trifluoromethyl)quinoline-4-carbonyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoyl]amino]-3-hydroxybutanoate
CID 118171935
6-bromo-N-[3,5-dimethyl-1-[[4-(pyridin-3-ylmethylcarbamoyl)phenyl]methyl]pyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
CID 118172075

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[1-[(4-hydroxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide?
The IUPAC name of 6-bromo-N-[1-[(4-hydroxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide (CID 118170912) is 6-bromo-N-[1-[(4-hydroxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide.
What is the SMILES notation for 6-bromo-N-[1-[(4-hydroxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide?
The canonical SMILES for 6-bromo-N-[1-[(4-hydroxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide is Cc1nn(Cc2ccc(O)cc2)c(C)c1NC(=O)c1cc(C(F)(F)F)nc2ccc(Br)cc12.
What is the InChIKey of 6-bromo-N-[1-[(4-hydroxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide?
The InChIKey is XCZPATCEWHIGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrF3N4O2/c1-12-21(13(2)31(30-12)11-14-3-6-16(32)7-4-14)29-22(33)18-10-20(23(25,26)27)28-19-8-5-15(24)9-17(18)19/h3-10,32H,11H2,1-2H3,(H,29,33).
What are the key properties of 6-bromo-N-[1-[(4-hydroxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide?
6-bromo-N-[1-[(4-hydroxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide has a molecular weight of 519.32 g/mol, XLogP of 5.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[1-[(4-hydroxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide is sourced from PubChem (CID 118170912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).