4-chloro-3-(1H-pyrazol-4-yl)benzoic acid

C10H7ClN2O2 — CID 177367869

IUPAC4-chloro-3-(1H-pyrazol-4-yl)benzoic acid
SMILESO=C(O)c1ccc(Cl)c(-c2cn[nH]c2)c1
InChIInChI=1S/C10H7ClN2O2/c11-9-2-1-6(10(14)15)3-8(9)7-4-12-13-5-7/h1-5H,(H,12,13)(H,14,15)
InChIKeyAJJQUYVNSSJQLZ-UHFFFAOYSA-N
MW222.63 g/mol
LogP2.43
Rot. Bonds2

About 4-chloro-3-(1H-pyrazol-4-yl)benzoic acid

4-chloro-3-(1H-pyrazol-4-yl)benzoic acid (PubChem CID 177367869) has the molecular formula C10H7ClN2O2 and a molecular weight of 222.63 g/mol. Its IUPAC name is 4-chloro-3-(1H-pyrazol-4-yl)benzoic acid.

Molecular Properties

Compound Name4-chloro-3-(1H-pyrazol-4-yl)benzoic acid
PubChem CID177367869
Molecular FormulaC10H7ClN2O2
Molecular Weight222.63 g/mol
Exact Mass222.02
IUPAC Name4-chloro-3-(1H-pyrazol-4-yl)benzoic acid
SMILESO=C(O)c1ccc(Cl)c(-c2cn[nH]c2)c1
InChIInChI=1S/C10H7ClN2O2/c11-9-2-1-6(10(14)15)3-8(9)7-4-12-13-5-7/h1-5H,(H,12,13)(H,14,15)
InChIKeyAJJQUYVNSSJQLZ-UHFFFAOYSA-N
XLogP2.43
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.63
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-chloro-3-pyrimidin-5-ylbenzoic acid
CID 107989666
4-chloro-3-(4-propan-2-ylphenyl)benzoic acid
CID 82124138
4-(2-chloro-5-methoxycarbonylphenyl)benzoic acid
CID 53218456
3,5-dimethoxy-4-(1H-pyrazol-4-yl)benzoic acid
CID 122560425
4-chloro-3-(4-methylsulfinylphenyl)benzoic acid
CID 68553754
4-chloro-3-(3-methoxypyrazin-2-yl)benzoic acid
CID 107989853
3-[4-[4-(aminomethyl)phenyl]phenyl]-4-chlorobenzoic acid
CID 68551105
methyl 2-chloro-5-(1H-pyrazol-4-yl)benzoate
CID 129283677
4-chloro-3-(3-fluoro-4-pyridinyl)benzoic acid
CID 107989864
4-[4-chloro-3-(trifluoromethyl)phenyl]-1H-pyrazole
CID 130466741
1,1'-biphenyl;1H-pyrazole-4-carboxylic acid
CID 174549256
3-(1,3-benzodioxol-5-yl)-4-chlorobenzoic acid
CID 39233116

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(1H-pyrazol-4-yl)benzoic acid?
The IUPAC name of 4-chloro-3-(1H-pyrazol-4-yl)benzoic acid (CID 177367869) is 4-chloro-3-(1H-pyrazol-4-yl)benzoic acid.
What is the SMILES notation for 4-chloro-3-(1H-pyrazol-4-yl)benzoic acid?
The canonical SMILES for 4-chloro-3-(1H-pyrazol-4-yl)benzoic acid is O=C(O)c1ccc(Cl)c(-c2cn[nH]c2)c1.
What is the InChIKey of 4-chloro-3-(1H-pyrazol-4-yl)benzoic acid?
The InChIKey is AJJQUYVNSSJQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClN2O2/c11-9-2-1-6(10(14)15)3-8(9)7-4-12-13-5-7/h1-5H,(H,12,13)(H,14,15).
What are the key properties of 4-chloro-3-(1H-pyrazol-4-yl)benzoic acid?
4-chloro-3-(1H-pyrazol-4-yl)benzoic acid has a molecular weight of 222.63 g/mol, XLogP of 2.43, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(1H-pyrazol-4-yl)benzoic acid is sourced from PubChem (CID 177367869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).