4-[1-[[5-(2-chloro-4-fluorophenoxy)-1,3-dimethylpyrazole-4-carbonyl]amino]ethenyl]benzoic acid

C21H17ClFN3O4 — CID 163413410

IUPAC4-[1-[[5-(2-chloro-4-fluorophenoxy)-1,3-dimethylpyrazole-4-carbonyl]amino]ethenyl]benzoic acid
SMILESC=C(NC(=O)c1c(C)nn(C)c1Oc1ccc(F)cc1Cl)c1ccc(C(=O)O)cc1
InChIInChI=1S/C21H17ClFN3O4/c1-11(13-4-6-14(7-5-13)21(28)29)24-19(27)18-12(2)25-26(3)20(18)30-17-9-8-15(23)10-16(17)22/h4-10H,1H2,2-3H3,(H,24,27)(H,28,29)
InChIKeyACJRSMRKSCCEFP-UHFFFAOYSA-N
MW429.84 g/mol
LogP4.41
Rot. Bonds6

About 4-[1-[[5-(2-chloro-4-fluorophenoxy)-1,3-dimethylpyrazole-4-carbonyl]amino]ethenyl]benzoic acid

4-[1-[[5-(2-chloro-4-fluorophenoxy)-1,3-dimethylpyrazole-4-carbonyl]amino]ethenyl]benzoic acid (PubChem CID 163413410) has the molecular formula C21H17ClFN3O4 and a molecular weight of 429.84 g/mol. Its IUPAC name is 4-[1-[[5-(2-chloro-4-fluorophenoxy)-1,3-dimethylpyrazole-4-carbonyl]amino]ethenyl]benzoic acid.

Molecular Properties

Compound Name4-[1-[[5-(2-chloro-4-fluorophenoxy)-1,3-dimethylpyrazole-4-carbonyl]amino]ethenyl]benzoic acid
PubChem CID163413410
Molecular FormulaC21H17ClFN3O4
Molecular Weight429.84 g/mol
Exact Mass429.09
IUPAC Name4-[1-[[5-(2-chloro-4-fluorophenoxy)-1,3-dimethylpyrazole-4-carbonyl]amino]ethenyl]benzoic acid
SMILESC=C(NC(=O)c1c(C)nn(C)c1Oc1ccc(F)cc1Cl)c1ccc(C(=O)O)cc1
InChIInChI=1S/C21H17ClFN3O4/c1-11(13-4-6-14(7-5-13)21(28)29)24-19(27)18-12(2)25-26(3)20(18)30-17-9-8-15(23)10-16(17)22/h4-10H,1H2,2-3H3,(H,24,27)(H,28,29)
InChIKeyACJRSMRKSCCEFP-UHFFFAOYSA-N
XLogP4.41
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.84
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(2-chloro-4-nitrophenoxy)-1,3-dimethylpyrazole-4-carboxylic acid
CID 61031664
N-[(1S)-1-(4-acetylphenyl)ethyl]-5-(2-chloro-4-fluorophenoxy)-1,3-dimethylpyrazole-4-carboxamide;N-[(1S)-1-(4-acetylphenyl)ethyl]-1,3-dimethyl-5-(4-methylphenoxy)pyrazole-4-carboxamide;N-[(1S)-1-(4-acetylphenyl)ethyl]-1,3-dimethyl-5-[4-(trifluoromethyl)phenoxy]pyrazole-4-carboxamide;N-[(1S)-1-(4-acetylphenyl)ethyl]-1-methyl-3-(trifluoromethyl)-5-[4-(trifluoromethyl)phenoxy]pyrazole-4-carboxamide
CID 161491846
1-[5-(2-chloro-4-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-methylmethanamine
CID 54880706
5-(2-cyanophenoxy)-1,3-dimethylpyrazole-4-carboxylic acid
CID 28952426
(2S)-2-[2,4-dichloro-5-[4-(hydrazinecarbonyl)-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid
CID 68711592
5-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazole-4-carboxylic acid
CID 66614030
methyl (2S)-2-[2,4-dichloro-5-[4-(hydrazinecarbonyl)-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoate
CID 86638269
5-(3,4-dichlorophenoxy)-1,3-dimethylpyrazole-4-carboxylic acid
CID 61000631
5-(2-chloro-4-methylphenoxy)-1,3-dimethylpyrazole-4-carbothioamide
CID 55243667
4-(2-chloro-4-fluorophenyl)-5-(2-chlorophenoxy)-1,3-dimethylpyrazole
CID 141279737
N-[2-(2,4-dichlorophenoxy)phenyl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide
CID 163527402
4-(2-chloro-4-fluorophenoxy)-3-nitrobenzoic acid
CID 45444223

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[5-(2-chloro-4-fluorophenoxy)-1,3-dimethylpyrazole-4-carbonyl]amino]ethenyl]benzoic acid?
The IUPAC name of 4-[1-[[5-(2-chloro-4-fluorophenoxy)-1,3-dimethylpyrazole-4-carbonyl]amino]ethenyl]benzoic acid (CID 163413410) is 4-[1-[[5-(2-chloro-4-fluorophenoxy)-1,3-dimethylpyrazole-4-carbonyl]amino]ethenyl]benzoic acid.
What is the SMILES notation for 4-[1-[[5-(2-chloro-4-fluorophenoxy)-1,3-dimethylpyrazole-4-carbonyl]amino]ethenyl]benzoic acid?
The canonical SMILES for 4-[1-[[5-(2-chloro-4-fluorophenoxy)-1,3-dimethylpyrazole-4-carbonyl]amino]ethenyl]benzoic acid is C=C(NC(=O)c1c(C)nn(C)c1Oc1ccc(F)cc1Cl)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[1-[[5-(2-chloro-4-fluorophenoxy)-1,3-dimethylpyrazole-4-carbonyl]amino]ethenyl]benzoic acid?
The InChIKey is ACJRSMRKSCCEFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN3O4/c1-11(13-4-6-14(7-5-13)21(28)29)24-19(27)18-12(2)25-26(3)20(18)30-17-9-8-15(23)10-16(17)22/h4-10H,1H2,2-3H3,(H,24,27)(H,28,29).
What are the key properties of 4-[1-[[5-(2-chloro-4-fluorophenoxy)-1,3-dimethylpyrazole-4-carbonyl]amino]ethenyl]benzoic acid?
4-[1-[[5-(2-chloro-4-fluorophenoxy)-1,3-dimethylpyrazole-4-carbonyl]amino]ethenyl]benzoic acid has a molecular weight of 429.84 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[5-(2-chloro-4-fluorophenoxy)-1,3-dimethylpyrazole-4-carbonyl]amino]ethenyl]benzoic acid is sourced from PubChem (CID 163413410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).