5-(2-chloro-3-methylphenyl)-1-methylpyrazole-3-carboxylic acid

C12H11ClN2O2 — CID 117380089

IUPAC5-(2-chloro-3-methylphenyl)-1-methylpyrazole-3-carboxylic acid
SMILESCc1cccc(-c2cc(C(=O)O)nn2C)c1Cl
InChIInChI=1S/C12H11ClN2O2/c1-7-4-3-5-8(11(7)13)10-6-9(12(16)17)14-15(10)2/h3-6H,1-2H3,(H,16,17)
InChIKeyLZDZGQIVZVHMTI-UHFFFAOYSA-N
MW250.69 g/mol
LogP2.75
Rot. Bonds2

About 5-(2-chloro-3-methylphenyl)-1-methylpyrazole-3-carboxylic acid

5-(2-chloro-3-methylphenyl)-1-methylpyrazole-3-carboxylic acid (PubChem CID 117380089) has the molecular formula C12H11ClN2O2 and a molecular weight of 250.69 g/mol. Its IUPAC name is 5-(2-chloro-3-methylphenyl)-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(2-chloro-3-methylphenyl)-1-methylpyrazole-3-carboxylic acid
PubChem CID117380089
Molecular FormulaC12H11ClN2O2
Molecular Weight250.69 g/mol
Exact Mass250.05
IUPAC Name5-(2-chloro-3-methylphenyl)-1-methylpyrazole-3-carboxylic acid
SMILESCc1cccc(-c2cc(C(=O)O)nn2C)c1Cl
InChIInChI=1S/C12H11ClN2O2/c1-7-4-3-5-8(11(7)13)10-6-9(12(16)17)14-15(10)2/h3-6H,1-2H3,(H,16,17)
InChIKeyLZDZGQIVZVHMTI-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-(2-chloro-3-hydroxy-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117420559
5-(2-chloro-3,5-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117416122
5-(2-fluorophenyl)-1-methylpyrazole-3-carboxylic acid
CID 62268890
5-(3-chloro-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 168912055
5-(2,3-difluoro-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117383215
5-(5-chloro-2-fluoro-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117425068
5-(2-hydroxy-3-oxocyclohepta-1,4,6-trien-1-yl)-1-methylpyrazole-3-carboxylic acid
CID 135547041
5-(2-hydroxy-3-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136998005
1-methyl-5-(1-methyl-3,4-dihydro-2H-quinolin-5-yl)pyrazole-3-carboxylic acid
CID 117431145
5-(3-fluoro-2-hydroxy-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136998100
5-[5-(fluoromethyl)-2-methylphenyl]-1-methylpyrazole-3-carboxylic acid
CID 117373140
1-methyl-5-(7-methyl-2,3-dihydro-1H-inden-4-yl)pyrazole-3-carboxylic acid
CID 117394178

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-3-methylphenyl)-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 5-(2-chloro-3-methylphenyl)-1-methylpyrazole-3-carboxylic acid (CID 117380089) is 5-(2-chloro-3-methylphenyl)-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-(2-chloro-3-methylphenyl)-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-(2-chloro-3-methylphenyl)-1-methylpyrazole-3-carboxylic acid is Cc1cccc(-c2cc(C(=O)O)nn2C)c1Cl.
What is the InChIKey of 5-(2-chloro-3-methylphenyl)-1-methylpyrazole-3-carboxylic acid?
The InChIKey is LZDZGQIVZVHMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O2/c1-7-4-3-5-8(11(7)13)10-6-9(12(16)17)14-15(10)2/h3-6H,1-2H3,(H,16,17).
What are the key properties of 5-(2-chloro-3-methylphenyl)-1-methylpyrazole-3-carboxylic acid?
5-(2-chloro-3-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-(2-chloro-3-methylphenyl)-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 117380089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).