4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoic acid

C12H11ClN2O2 — CID 2456570

IUPAC4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoic acid
SMILESCc1nn(-c2ccc(C(=O)O)cc2)c(C)c1Cl
InChIInChI=1S/C12H11ClN2O2/c1-7-11(13)8(2)15(14-7)10-5-3-9(4-6-10)12(16)17/h3-6H,1-2H3,(H,16,17)
InChIKeyJDRIGXMTCWAPQQ-UHFFFAOYSA-N
MW250.69 g/mol
LogP2.84
Rot. Bonds2

About 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoic acid

4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoic acid (PubChem CID 2456570) has the molecular formula C12H11ClN2O2 and a molecular weight of 250.69 g/mol. Its IUPAC name is 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoic acid.

Molecular Properties

Compound Name4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoic acid
PubChem CID2456570
Molecular FormulaC12H11ClN2O2
Molecular Weight250.69 g/mol
Exact Mass250.05
IUPAC Name4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoic acid
SMILESCc1nn(-c2ccc(C(=O)O)cc2)c(C)c1Cl
InChIInChI=1S/C12H11ClN2O2/c1-7-11(13)8(2)15(14-7)10-5-3-9(4-6-10)12(16)17/h3-6H,1-2H3,(H,16,17)
InChIKeyJDRIGXMTCWAPQQ-UHFFFAOYSA-N
XLogP2.84
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.69
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2,5-Dimethyl-1H-pyrrol-1-yl)benzoic acid
CID 459078
3-(3,5-Dimethyl-1H-pyrazol-1-yl)benzoic acid
CID 612274
2-chloro-5-(3,5-dimethyl-1H-pyrazol-1-yl)benzoic acid
CID 807356
4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoic acid
CID 693206
4-(3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl)benzoic acid
CID 891860
ethyl 4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoate
CID 2741137
4-(1H-pyrazol-1-yl)benzoic acid
CID 736527
4-(5-Amino-3-tert-butyl-pyrazol-1-yl)-benzoic acid
CID 974688
4-(4,5,6,7-Tetrahydro-3,6,6-trimethyl-4-oxo-1H-indazol-1-yl)benzoic acid
CID 783121
5-(2-chlorophenyl)-1-(4-methylphenyl)-1H-pyrazole-3-carboxylic acid
CID 3730168
3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoic acid
CID 819613
4-((4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)methyl)benzoic acid
CID 917484

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoic acid?
The IUPAC name of 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoic acid (CID 2456570) is 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoic acid.
What is the SMILES notation for 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoic acid?
The canonical SMILES for 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoic acid is Cc1nn(-c2ccc(C(=O)O)cc2)c(C)c1Cl.
What is the InChIKey of 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoic acid?
The InChIKey is JDRIGXMTCWAPQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O2/c1-7-11(13)8(2)15(14-7)10-5-3-9(4-6-10)12(16)17/h3-6H,1-2H3,(H,16,17).
What are the key properties of 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoic acid?
4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoic acid has a molecular weight of 250.69 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoic acid is sourced from PubChem (CID 2456570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).