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

C11H10ClN3O2 — CID 117100573

IUPAC4-(4-aminophenyl)-5-chloro-1-methylpyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)c(-c2ccc(N)cc2)c1Cl
InChIInChI=1S/C11H10ClN3O2/c1-15-10(12)8(9(14-15)11(16)17)6-2-4-7(13)5-3-6/h2-5H,13H2,1H3,(H,16,17)
InChIKeyKYEAYRTZGGOESS-UHFFFAOYSA-N
MW251.67 g/mol
LogP2.02
Rot. Bonds2

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

4-(4-aminophenyl)-5-chloro-1-methylpyrazole-3-carboxylic acid (PubChem CID 117100573) has the molecular formula C11H10ClN3O2 and a molecular weight of 251.67 g/mol. Its IUPAC name is 4-(4-aminophenyl)-5-chloro-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-aminophenyl)-5-chloro-1-methylpyrazole-3-carboxylic acid
PubChem CID117100573
Molecular FormulaC11H10ClN3O2
Molecular Weight251.67 g/mol
Exact Mass251.05
IUPAC Name4-(4-aminophenyl)-5-chloro-1-methylpyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)c(-c2ccc(N)cc2)c1Cl
InChIInChI=1S/C11H10ClN3O2/c1-15-10(12)8(9(14-15)11(16)17)6-2-4-7(13)5-3-6/h2-5H,13H2,1H3,(H,16,17)
InChIKeyKYEAYRTZGGOESS-UHFFFAOYSA-N
XLogP2.02
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.67
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-aminophenyl)-5-chloro-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 4-(4-aminophenyl)-5-chloro-1-methylpyrazole-3-carboxylic acid (CID 117100573) is 4-(4-aminophenyl)-5-chloro-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 4-(4-aminophenyl)-5-chloro-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 4-(4-aminophenyl)-5-chloro-1-methylpyrazole-3-carboxylic acid is Cn1nc(C(=O)O)c(-c2ccc(N)cc2)c1Cl.
What is the InChIKey of 4-(4-aminophenyl)-5-chloro-1-methylpyrazole-3-carboxylic acid?
The InChIKey is KYEAYRTZGGOESS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O2/c1-15-10(12)8(9(14-15)11(16)17)6-2-4-7(13)5-3-6/h2-5H,13H2,1H3,(H,16,17).
What are the key properties of 4-(4-aminophenyl)-5-chloro-1-methylpyrazole-3-carboxylic acid?
4-(4-aminophenyl)-5-chloro-1-methylpyrazole-3-carboxylic acid has a molecular weight of 251.67 g/mol, XLogP of 2.02, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminophenyl)-5-chloro-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 117100573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).