5-amino-1-(3-chloro-4-methylphenyl)pyrazole-4-carboxylic acid

C11H10ClN3O2 — CID 79018726

IUPAC5-amino-1-(3-chloro-4-methylphenyl)pyrazole-4-carboxylic acid
SMILESCc1ccc(-n2ncc(C(=O)O)c2N)cc1Cl
InChIInChI=1S/C11H10ClN3O2/c1-6-2-3-7(4-9(6)12)15-10(13)8(5-14-15)11(16)17/h2-5H,13H2,1H3,(H,16,17)
InChIKeyRMFZJJRSZMBKCQ-UHFFFAOYSA-N
MW251.67 g/mol
LogP2.11
Rot. Bonds2

About 5-amino-1-(3-chloro-4-methylphenyl)pyrazole-4-carboxylic acid

5-amino-1-(3-chloro-4-methylphenyl)pyrazole-4-carboxylic acid (PubChem CID 79018726) has the molecular formula C11H10ClN3O2 and a molecular weight of 251.67 g/mol. Its IUPAC name is 5-amino-1-(3-chloro-4-methylphenyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-amino-1-(3-chloro-4-methylphenyl)pyrazole-4-carboxylic acid
PubChem CID79018726
Molecular FormulaC11H10ClN3O2
Molecular Weight251.67 g/mol
Exact Mass251.05
IUPAC Name5-amino-1-(3-chloro-4-methylphenyl)pyrazole-4-carboxylic acid
SMILESCc1ccc(-n2ncc(C(=O)O)c2N)cc1Cl
InChIInChI=1S/C11H10ClN3O2/c1-6-2-3-7(4-9(6)12)15-10(13)8(5-14-15)11(16)17/h2-5H,13H2,1H3,(H,16,17)
InChIKeyRMFZJJRSZMBKCQ-UHFFFAOYSA-N
XLogP2.11
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 ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-chloro-4-methylphenyl)-5-propan-2-ylpyrazole-4-carboxylic acid
CID 28606324
5-amino-1-(3-carboxy-4-hydroxyphenyl)pyrazole-4-carboxylic acid
CID 82365367
1-(3-chloro-4-methylphenyl)-5-methylpyrazol-4-amine
CID 60866837
5-amino-1-(4-tert-butylphenyl)pyrazole-4-carboxylic acid
CID 82089868
1-(3-acetylphenyl)-5-aminopyrazole-4-carboxylic acid
CID 82365360
5-amino-1-(3-methylsulfanylphenyl)pyrazole-4-carboxylic acid
CID 82365387
5-(5-amino-4-carbamoylpyrazol-1-yl)-2-chlorobenzoate
CID 2414021
5-amino-1-(3-chloro-4-methylphenyl)-1,2,4-triazole-3-carboxylic acid
CID 116817608
5-amino-1-(2-hydroxy-4-methylphenyl)pyrazole-4-carboxylic acid
CID 82365343
5-amino-1-(4-chloro-3-fluorophenyl)pyrazole-4-carboxamide
CID 83241101
ethyl 5-amino-1-(4-chloro-3-fluorophenyl)pyrazole-4-carboxylate
CID 79150341
[5-amino-1-(3-chloro-4-fluorophenyl)pyrazol-4-yl]-(4-chlorophenyl)methanone
CID 91871216

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(3-chloro-4-methylphenyl)pyrazole-4-carboxylic acid?
The IUPAC name of 5-amino-1-(3-chloro-4-methylphenyl)pyrazole-4-carboxylic acid (CID 79018726) is 5-amino-1-(3-chloro-4-methylphenyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-amino-1-(3-chloro-4-methylphenyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 5-amino-1-(3-chloro-4-methylphenyl)pyrazole-4-carboxylic acid is Cc1ccc(-n2ncc(C(=O)O)c2N)cc1Cl.
What is the InChIKey of 5-amino-1-(3-chloro-4-methylphenyl)pyrazole-4-carboxylic acid?
The InChIKey is RMFZJJRSZMBKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O2/c1-6-2-3-7(4-9(6)12)15-10(13)8(5-14-15)11(16)17/h2-5H,13H2,1H3,(H,16,17).
What are the key properties of 5-amino-1-(3-chloro-4-methylphenyl)pyrazole-4-carboxylic acid?
5-amino-1-(3-chloro-4-methylphenyl)pyrazole-4-carboxylic acid has a molecular weight of 251.67 g/mol, XLogP of 2.11, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(3-chloro-4-methylphenyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 79018726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).