5-(3-chloro-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid

C12H11ClN2O2 — CID 168912055

IUPAC5-(3-chloro-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid
SMILESCc1ccc(-c2cc(C(=O)O)nn2C)cc1Cl
InChIInChI=1S/C12H11ClN2O2/c1-7-3-4-8(5-9(7)13)11-6-10(12(16)17)14-15(11)2/h3-6H,1-2H3,(H,16,17)
InChIKeyCTZRYTMNOBWEJX-UHFFFAOYSA-N
MW250.69 g/mol
LogP2.75
Rot. Bonds2

About 5-(3-chloro-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid

5-(3-chloro-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid (PubChem CID 168912055) has the molecular formula C12H11ClN2O2 and a molecular weight of 250.69 g/mol. Its IUPAC name is 5-(3-chloro-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(3-chloro-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid
PubChem CID168912055
Molecular FormulaC12H11ClN2O2
Molecular Weight250.69 g/mol
Exact Mass250.05
IUPAC Name5-(3-chloro-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid
SMILESCc1ccc(-c2cc(C(=O)O)nn2C)cc1Cl
InChIInChI=1S/C12H11ClN2O2/c1-7-3-4-8(5-9(7)13)11-6-10(12(16)17)14-15(11)2/h3-6H,1-2H3,(H,16,17)
InChIKeyCTZRYTMNOBWEJX-UHFFFAOYSA-N
XLogP2.75
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 ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[3-(difluoromethyl)-4-methylphenyl]-1-methylpyrazole-3-carboxylic acid
CID 117419287
5-(3,4-difluorophenyl)-1-methylpyrazole-3-carboxylic acid
CID 71292511
5-(2-chloro-3-hydroxy-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117420559
1-methyl-5-(3-methyl-1H-indol-5-yl)pyrazole-3-carboxylic acid
CID 117390911
5-(1,4-dimethyl-2,3-dihydroquinoxalin-6-yl)-1-methylpyrazole-3-carboxylic acid
CID 117461912
5-(5-chloro-2-fluoro-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117425068
1-methyl-5-quinoxalin-6-ylpyrazole-3-carboxylic acid
CID 117388457
5-(2-chloro-3-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117380089
ethyl 5-(3,4-dichlorophenyl)-1-methylpyrazole-3-carboxylate
CID 67452186
5-[3-chloro-4-(oxolan-3-yl)phenyl]-1-methylpyrazole-3-carboxylic acid
CID 117491914
1-methyl-5-(3-methyl-1,2-benzoxazol-6-yl)pyrazole-3-carboxylic acid
CID 117395895
5-(2,3-dimethylbenzimidazol-5-yl)-1-methylpyrazole-3-carboxylic acid
CID 117428884

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 5-(3-chloro-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid (CID 168912055) is 5-(3-chloro-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-(3-chloro-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-(3-chloro-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid is Cc1ccc(-c2cc(C(=O)O)nn2C)cc1Cl.
What is the InChIKey of 5-(3-chloro-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid?
The InChIKey is CTZRYTMNOBWEJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O2/c1-7-3-4-8(5-9(7)13)11-6-10(12(16)17)14-15(11)2/h3-6H,1-2H3,(H,16,17).
What are the key properties of 5-(3-chloro-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid?
5-(3-chloro-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid has a molecular weight of 250.69 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 168912055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).