4-N-[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide

C23H18F3N5O3 — CID 118688103

IUPAC4-N-[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
SMILESCOc1ccc(Cn2cc(NC(=O)c3cc(C(N)=O)nc4ccccc34)c(C(F)(F)F)n2)cc1
InChIInChI=1S/C23H18F3N5O3/c1-34-14-8-6-13(7-9-14)11-31-12-19(20(30-31)23(24,25)26)29-22(33)16-10-18(21(27)32)28-17-5-3-2-4-15(16)17/h2-10,12H,11H2,1H3,(H2,27,32)(H,29,33)
InChIKeyHYHSYEFXDOFGDC-UHFFFAOYSA-N
MW469.42 g/mol
LogP3.86
Rot. Bonds6

About 4-N-[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide

4-N-[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide (PubChem CID 118688103) has the molecular formula C23H18F3N5O3 and a molecular weight of 469.42 g/mol. Its IUPAC name is 4-N-[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide.

Molecular Properties

Compound Name4-N-[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
PubChem CID118688103
Molecular FormulaC23H18F3N5O3
Molecular Weight469.42 g/mol
Exact Mass469.14
IUPAC Name4-N-[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
SMILESCOc1ccc(Cn2cc(NC(=O)c3cc(C(N)=O)nc4ccccc34)c(C(F)(F)F)n2)cc1
InChIInChI=1S/C23H18F3N5O3/c1-34-14-8-6-13(7-9-14)11-31-12-19(20(30-31)23(24,25)26)29-22(33)16-10-18(21(27)32)28-17-5-3-2-4-15(16)17/h2-10,12H,11H2,1H3,(H2,27,32)(H,29,33)
InChIKeyHYHSYEFXDOFGDC-UHFFFAOYSA-N
XLogP3.86
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.42
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6,7-difluoro-4-N-[1-[(4-methoxyphenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 118172340
4-N-[1-[3-(4-methoxyphenyl)propyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 118191382
4-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 118191373
4-N-[1-[(4-acetylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 140770531
4-N-[5-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 140770586
5-methyl-4-N-[5-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 126562297
1-benzyl-4-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole
CID 68654467
6,8-dichloro-N-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
CID 118678559
4-N-[1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 126561241
4-N-[1-[(3-cyano-2-pyridinyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 140770577
7-fluoro-4-N-[5-methyl-1-[[4-(2,2,2-trifluoroethyl)phenyl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 126512493
N-[3,5-dimethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-2-methoxyquinoline-4-carboxamide
CID 118171295

Frequently Asked Questions

What is the IUPAC name of 4-N-[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide?
The IUPAC name of 4-N-[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide (CID 118688103) is 4-N-[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide.
What is the SMILES notation for 4-N-[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide?
The canonical SMILES for 4-N-[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide is COc1ccc(Cn2cc(NC(=O)c3cc(C(N)=O)nc4ccccc34)c(C(F)(F)F)n2)cc1.
What is the InChIKey of 4-N-[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide?
The InChIKey is HYHSYEFXDOFGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N5O3/c1-34-14-8-6-13(7-9-14)11-31-12-19(20(30-31)23(24,25)26)29-22(33)16-10-18(21(27)32)28-17-5-3-2-4-15(16)17/h2-10,12H,11H2,1H3,(H2,27,32)(H,29,33).
What are the key properties of 4-N-[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide?
4-N-[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide has a molecular weight of 469.42 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide is sourced from PubChem (CID 118688103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).