4-[1-[[5-chloro-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid

C15H14ClF2N3O3 — CID 175202761

IUPAC4-[1-[[5-chloro-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid
SMILESCC(NC(=O)c1c(C(F)F)nn(C)c1Cl)c1ccc(C(=O)O)cc1
InChIInChI=1S/C15H14ClF2N3O3/c1-7(8-3-5-9(6-4-8)15(23)24)19-14(22)10-11(13(17)18)20-21(2)12(10)16/h3-7,13H,1-2H3,(H,19,22)(H,23,24)
InChIKeyGDFRAAZRIGDOOA-UHFFFAOYSA-N
MW357.74 g/mol
LogP3.20
Rot. Bonds5

About 4-[1-[[5-chloro-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid

4-[1-[[5-chloro-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid (PubChem CID 175202761) has the molecular formula C15H14ClF2N3O3 and a molecular weight of 357.74 g/mol. Its IUPAC name is 4-[1-[[5-chloro-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[1-[[5-chloro-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid
PubChem CID175202761
Molecular FormulaC15H14ClF2N3O3
Molecular Weight357.74 g/mol
Exact Mass357.07
IUPAC Name4-[1-[[5-chloro-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid
SMILESCC(NC(=O)c1c(C(F)F)nn(C)c1Cl)c1ccc(C(=O)O)cc1
InChIInChI=1S/C15H14ClF2N3O3/c1-7(8-3-5-9(6-4-8)15(23)24)19-14(22)10-11(13(17)18)20-21(2)12(10)16/h3-7,13H,1-2H3,(H,19,22)(H,23,24)
InChIKeyGDFRAAZRIGDOOA-UHFFFAOYSA-N
XLogP3.20
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.74
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(1S)-1-[[5-(3-chloro-4-methylphenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid
CID 162565796
4-[(1S)-1-[[3-(difluoromethyl)-1-methyl-5-(3,4,5-trifluorophenoxy)pyrazole-4-carbonyl]amino]ethyl]benzoic acid
CID 166593268
4-[1-[[5-(3-acetylphenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid
CID 167297342
4-[1-[[3-(difluoromethyl)-5-[4-fluoro-3-(1-hydroxyethyl)phenoxy]-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid
CID 167297361
methyl 4-[(1S)-1-[[5-[4-(1,1-difluoroethyl)phenoxy]-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoate
CID 156846002
methyl 4-[(1S)-1-[[3-(difluoromethyl)-5-(4-ethylphenoxy)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoate
CID 156845980
methyl 4-[1-[[3-(difluoromethyl)-1-methyl-5-(3-phenylphenoxy)pyrazole-4-carbonyl]amino]ethyl]benzoate
CID 167297298
4-[(1S)-1-[[1,5-dimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]ethyl]benzoic acid
CID 149120573
3-(difluoromethyl)-5-[3-(1-fluoroethyl)phenoxy]-N-[(1S)-1-(4-formylphenyl)ethyl]-1-methylpyrazole-4-carboxamide
CID 167297303
methyl 4-[(1S)-1-[[5-[3-(1,1-difluoroethyl)-4-fluorophenoxy]-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoate
CID 156845991
N-[1-(2,5-dichlorophenyl)ethyl]-3-(difluoromethyl)-5-fluoro-1-methylpyrazole-4-carboxamide
CID 90008051
4-[1-[[5-(3-acetyl-4-fluorophenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]-2-methylbenzoic acid
CID 175213545

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[5-chloro-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[1-[[5-chloro-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid (CID 175202761) is 4-[1-[[5-chloro-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[1-[[5-chloro-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[1-[[5-chloro-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid is CC(NC(=O)c1c(C(F)F)nn(C)c1Cl)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[1-[[5-chloro-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is GDFRAAZRIGDOOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClF2N3O3/c1-7(8-3-5-9(6-4-8)15(23)24)19-14(22)10-11(13(17)18)20-21(2)12(10)16/h3-7,13H,1-2H3,(H,19,22)(H,23,24).
What are the key properties of 4-[1-[[5-chloro-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid?
4-[1-[[5-chloro-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 357.74 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[5-chloro-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 175202761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).