5-[1-(3-carboxy-4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-2-chlorobenzoic acid

C19H14Cl2N2O4 — CID 50884407

IUPAC5-[1-(3-carboxy-4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-2-chlorobenzoic acid
SMILESCc1nn(-c2ccc(Cl)c(C(=O)O)c2)c(C)c1-c1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C19H14Cl2N2O4/c1-9-17(11-3-5-15(20)13(7-11)18(24)25)10(2)23(22-9)12-4-6-16(21)14(8-12)19(26)27/h3-8H,1-2H3,(H,24,25)(H,26,27)
InChIKeyQJEISHNZMIRPFU-UHFFFAOYSA-N
MW405.24 g/mol
LogP4.86
Rot. Bonds4

About 5-[1-(3-carboxy-4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-2-chlorobenzoic acid

5-[1-(3-carboxy-4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-2-chlorobenzoic acid (PubChem CID 50884407) has the molecular formula C19H14Cl2N2O4 and a molecular weight of 405.24 g/mol. Its IUPAC name is 5-[1-(3-carboxy-4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-2-chlorobenzoic acid.

Molecular Properties

Compound Name5-[1-(3-carboxy-4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-2-chlorobenzoic acid
PubChem CID50884407
Molecular FormulaC19H14Cl2N2O4
Molecular Weight405.24 g/mol
Exact Mass404.03
IUPAC Name5-[1-(3-carboxy-4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-2-chlorobenzoic acid
SMILESCc1nn(-c2ccc(Cl)c(C(=O)O)c2)c(C)c1-c1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C19H14Cl2N2O4/c1-9-17(11-3-5-15(20)13(7-11)18(24)25)10(2)23(22-9)12-4-6-16(21)14(8-12)19(26)27/h3-8H,1-2H3,(H,24,25)(H,26,27)
InChIKeyQJEISHNZMIRPFU-UHFFFAOYSA-N
XLogP4.86
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.24
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-5-(3,5-dimethyl-1H-pyrazol-1-yl)benzoic acid
CID 807356
5-(4-Chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazole-3-carboxylic acid
CID 1477243
1-(3-Methylphenyl)-5-Phenyl-1h-Pyrazole-3-Carboxylic Acid
CID 869081
1,5-bis(4-chlorophenyl)-1H-pyrazole-3-carboxylic acid
CID 1477238
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-1H-pyrazole-3-carboxylic acid
CID 1477240
1-(2,4-dichlorophenyl)-5-phenyl-1H-pyrazole-3-carboxylic acid
CID 1477270
1-(4-chlorophenyl)-5-phenyl-1H-pyrazole-3-carboxylic acid
CID 3269951
5-(2-Chlorophenyl)-1-(3-chlorophenyl)-1H-pyrazole-3-carboxylic acid
CID 1477249
5-(2-chlorophenyl)-1-phenyl-1H-pyrazole-3-carboxylic acid
CID 1477254
5-(2-chlorophenyl)-1-(4-methylphenyl)-1H-pyrazole-3-carboxylic acid
CID 3730168
5-(4-Chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-1H-pyrazole-3-carboxylic acid
CID 1519421
5-(4-chlorophenyl)-1-(3,4-dichlorophenyl)-1H-pyrazole-3-carboxylic acid
CID 1477239

Frequently Asked Questions

What is the IUPAC name of 5-[1-(3-carboxy-4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-2-chlorobenzoic acid?
The IUPAC name of 5-[1-(3-carboxy-4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-2-chlorobenzoic acid (CID 50884407) is 5-[1-(3-carboxy-4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-2-chlorobenzoic acid.
What is the SMILES notation for 5-[1-(3-carboxy-4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-2-chlorobenzoic acid?
The canonical SMILES for 5-[1-(3-carboxy-4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-2-chlorobenzoic acid is Cc1nn(-c2ccc(Cl)c(C(=O)O)c2)c(C)c1-c1ccc(Cl)c(C(=O)O)c1.
What is the InChIKey of 5-[1-(3-carboxy-4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-2-chlorobenzoic acid?
The InChIKey is QJEISHNZMIRPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2N2O4/c1-9-17(11-3-5-15(20)13(7-11)18(24)25)10(2)23(22-9)12-4-6-16(21)14(8-12)19(26)27/h3-8H,1-2H3,(H,24,25)(H,26,27).
What are the key properties of 5-[1-(3-carboxy-4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-2-chlorobenzoic acid?
5-[1-(3-carboxy-4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-2-chlorobenzoic acid has a molecular weight of 405.24 g/mol, XLogP of 4.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3-carboxy-4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-2-chlorobenzoic acid is sourced from PubChem (CID 50884407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).