3-amino-4-(2,4,5-trimethylphenyl)-1H-pyrazole-5-carboxylic acid

C13H15N3O2 — CID 82478941

IUPAC3-amino-4-(2,4,5-trimethylphenyl)-1H-pyrazole-5-carboxylic acid
SMILESCc1cc(C)c(-c2c(N)n[nH]c2C(=O)O)cc1C
InChIInChI=1S/C13H15N3O2/c1-6-4-8(3)9(5-7(6)2)10-11(13(17)18)15-16-12(10)14/h4-5H,1-3H3,(H,17,18)(H3,14,15,16)
InChIKeyRSMBUMJJRYZKSF-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.28
Rot. Bonds2

About 3-amino-4-(2,4,5-trimethylphenyl)-1H-pyrazole-5-carboxylic acid

3-amino-4-(2,4,5-trimethylphenyl)-1H-pyrazole-5-carboxylic acid (PubChem CID 82478941) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 3-amino-4-(2,4,5-trimethylphenyl)-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-amino-4-(2,4,5-trimethylphenyl)-1H-pyrazole-5-carboxylic acid
PubChem CID82478941
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name3-amino-4-(2,4,5-trimethylphenyl)-1H-pyrazole-5-carboxylic acid
SMILESCc1cc(C)c(-c2c(N)n[nH]c2C(=O)O)cc1C
InChIInChI=1S/C13H15N3O2/c1-6-4-8(3)9(5-7(6)2)10-11(13(17)18)15-16-12(10)14/h4-5H,1-3H3,(H,17,18)(H3,14,15,16)
InChIKeyRSMBUMJJRYZKSF-UHFFFAOYSA-N
XLogP2.28
TPSA92.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-4-(2-methoxy-4,5-dimethylphenyl)-1H-pyrazole-5-carboxylic acid
CID 82485021
3-amino-4-(2-methoxy-3,5-dimethylphenyl)-1H-pyrazole-5-carboxylic acid
CID 82485040
3-amino-4-(4-methoxy-3-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 82086444
3-amino-4-(2-methoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 82082687
3-amino-4-(2-fluorophenyl)-1H-pyrazole-5-carboxylic acid
CID 82079954
3-amino-4-(4-methoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 82082689
3-amino-4-thiophen-2-yl-1H-pyrazole-5-carboxylic acid
CID 82470643
4-bromo-3-(4-methoxy-2,5-dimethylphenyl)-1H-pyrazole-5-carboxylic acid
CID 116858182
3-amino-4-ethoxy-1H-pyrazole-5-carboxylic acid
CID 151885959
3-amino-4-(4-ethoxy-3-fluorophenyl)-1H-pyrazole-5-carboxylic acid
CID 82486573
3-amino-4-(4-propoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 82485027
3-amino-4-bromo-1H-pyrazole-5-carboxylic acid;hydrobromide
CID 138991095

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(2,4,5-trimethylphenyl)-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-amino-4-(2,4,5-trimethylphenyl)-1H-pyrazole-5-carboxylic acid (CID 82478941) is 3-amino-4-(2,4,5-trimethylphenyl)-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-amino-4-(2,4,5-trimethylphenyl)-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-amino-4-(2,4,5-trimethylphenyl)-1H-pyrazole-5-carboxylic acid is Cc1cc(C)c(-c2c(N)n[nH]c2C(=O)O)cc1C.
What is the InChIKey of 3-amino-4-(2,4,5-trimethylphenyl)-1H-pyrazole-5-carboxylic acid?
The InChIKey is RSMBUMJJRYZKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-6-4-8(3)9(5-7(6)2)10-11(13(17)18)15-16-12(10)14/h4-5H,1-3H3,(H,17,18)(H3,14,15,16).
What are the key properties of 3-amino-4-(2,4,5-trimethylphenyl)-1H-pyrazole-5-carboxylic acid?
3-amino-4-(2,4,5-trimethylphenyl)-1H-pyrazole-5-carboxylic acid has a molecular weight of 245.28 g/mol, XLogP of 2.28, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(2,4,5-trimethylphenyl)-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 82478941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).