4-chloro-3-(4-methylpyrazol-1-yl)benzoic acid

C11H9ClN2O2 — CID 84699686

IUPAC4-chloro-3-(4-methylpyrazol-1-yl)benzoic acid
SMILESCc1cnn(-c2cc(C(=O)O)ccc2Cl)c1
InChIInChI=1S/C11H9ClN2O2/c1-7-5-13-14(6-7)10-4-8(11(15)16)2-3-9(10)12/h2-6H,1H3,(H,15,16)
InChIKeySAZAFLNWWWJWEE-UHFFFAOYSA-N
MW236.66 g/mol
LogP2.53
Rot. Bonds2

About 4-chloro-3-(4-methylpyrazol-1-yl)benzoic acid

4-chloro-3-(4-methylpyrazol-1-yl)benzoic acid (PubChem CID 84699686) has the molecular formula C11H9ClN2O2 and a molecular weight of 236.66 g/mol. Its IUPAC name is 4-chloro-3-(4-methylpyrazol-1-yl)benzoic acid.

Molecular Properties

Compound Name4-chloro-3-(4-methylpyrazol-1-yl)benzoic acid
PubChem CID84699686
Molecular FormulaC11H9ClN2O2
Molecular Weight236.66 g/mol
Exact Mass236.04
IUPAC Name4-chloro-3-(4-methylpyrazol-1-yl)benzoic acid
SMILESCc1cnn(-c2cc(C(=O)O)ccc2Cl)c1
InChIInChI=1S/C11H9ClN2O2/c1-7-5-13-14(6-7)10-4-8(11(15)16)2-3-9(10)12/h2-6H,1H3,(H,15,16)
InChIKeySAZAFLNWWWJWEE-UHFFFAOYSA-N
XLogP2.53
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.66
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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4-amino-3-(4-phenylpyrazol-1-yl)benzoic acid
CID 82778121
4-chloro-3-indazol-1-ylbenzoic acid
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4-amino-3-(4-chloro-3-methylpyrazol-1-yl)benzoic acid
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4-chloro-3-(5-propan-2-ylimidazol-1-yl)benzoic acid
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2-bromo-5-(4-methylpyrazol-1-yl)pyridine-4-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(4-methylpyrazol-1-yl)benzoic acid?
The IUPAC name of 4-chloro-3-(4-methylpyrazol-1-yl)benzoic acid (CID 84699686) is 4-chloro-3-(4-methylpyrazol-1-yl)benzoic acid.
What is the SMILES notation for 4-chloro-3-(4-methylpyrazol-1-yl)benzoic acid?
The canonical SMILES for 4-chloro-3-(4-methylpyrazol-1-yl)benzoic acid is Cc1cnn(-c2cc(C(=O)O)ccc2Cl)c1.
What is the InChIKey of 4-chloro-3-(4-methylpyrazol-1-yl)benzoic acid?
The InChIKey is SAZAFLNWWWJWEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O2/c1-7-5-13-14(6-7)10-4-8(11(15)16)2-3-9(10)12/h2-6H,1H3,(H,15,16).
What are the key properties of 4-chloro-3-(4-methylpyrazol-1-yl)benzoic acid?
4-chloro-3-(4-methylpyrazol-1-yl)benzoic acid has a molecular weight of 236.66 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(4-methylpyrazol-1-yl)benzoic acid is sourced from PubChem (CID 84699686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).