3-amino-2-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoic acid

C12H12ClN3O2 — CID 112579483

IUPAC3-amino-2-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoic acid
SMILESCc1nn(-c2c(N)cccc2C(=O)O)c(C)c1Cl
InChIInChI=1S/C12H12ClN3O2/c1-6-10(13)7(2)16(15-6)11-8(12(17)18)4-3-5-9(11)14/h3-5H,14H2,1-2H3,(H,17,18)
InChIKeyZKIXBNNXWJFIHP-UHFFFAOYSA-N
MW265.70 g/mol
LogP2.42
Rot. Bonds2

About 3-amino-2-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoic acid

3-amino-2-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoic acid (PubChem CID 112579483) has the molecular formula C12H12ClN3O2 and a molecular weight of 265.70 g/mol. Its IUPAC name is 3-amino-2-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoic acid.

Molecular Properties

Compound Name3-amino-2-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoic acid
PubChem CID112579483
Molecular FormulaC12H12ClN3O2
Molecular Weight265.70 g/mol
Exact Mass265.06
IUPAC Name3-amino-2-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoic acid
SMILESCc1nn(-c2c(N)cccc2C(=O)O)c(C)c1Cl
InChIInChI=1S/C12H12ClN3O2/c1-6-10(13)7(2)16(15-6)11-8(12(17)18)4-3-5-9(11)14/h3-5H,14H2,1-2H3,(H,17,18)
InChIKeyZKIXBNNXWJFIHP-UHFFFAOYSA-N
XLogP2.42
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-amino-2-(3,4,5-trimethylpyrazol-1-yl)benzamide
CID 112579467
4-chloro-2-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-methylaniline
CID 112740943
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N'-hydroxy-3-methylbenzenecarboximidamide
CID 107109563
1-(4-chloro-3,5-dimethylpyrazol-1-yl)isoquinoline-4-carboxylic acid
CID 106765733
2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzoic acid
CID 62128820
3-amino-2-(4-methylpiperazin-1-yl)benzoic acid
CID 84698678
5-(4-chloro-3,5-dimethylpyrazol-1-yl)furan-2-carboxylic acid
CID 62204924
2-aminobenzoic acid;5-chloro-2,6-dimethylpyrimidin-4-amine
CID 139062734
4-(4-chloro-3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylic acid
CID 62129845
3-amino-2-(4-carbamoylpyrazol-1-yl)benzoic acid
CID 112579525
3-amino-2-(4,4-dimethylpiperidin-1-yl)benzoic acid
CID 112578849
2-amino-3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N,N-dimethylbenzenesulfonamide
CID 107116911

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoic acid?
The IUPAC name of 3-amino-2-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoic acid (CID 112579483) is 3-amino-2-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoic acid.
What is the SMILES notation for 3-amino-2-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoic acid?
The canonical SMILES for 3-amino-2-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoic acid is Cc1nn(-c2c(N)cccc2C(=O)O)c(C)c1Cl.
What is the InChIKey of 3-amino-2-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoic acid?
The InChIKey is ZKIXBNNXWJFIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O2/c1-6-10(13)7(2)16(15-6)11-8(12(17)18)4-3-5-9(11)14/h3-5H,14H2,1-2H3,(H,17,18).
What are the key properties of 3-amino-2-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoic acid?
3-amino-2-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoic acid has a molecular weight of 265.70 g/mol, XLogP of 2.42, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoic acid is sourced from PubChem (CID 112579483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).