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

C13H15N3O3 — CID 82485021

IUPAC3-amino-4-(2-methoxy-4,5-dimethylphenyl)-1H-pyrazole-5-carboxylic acid
SMILESCOc1cc(C)c(C)cc1-c1c(N)n[nH]c1C(=O)O
InChIInChI=1S/C13H15N3O3/c1-6-4-8(9(19-3)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)
InChIKeyTZDJFMAWWJPVMK-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.98
Rot. Bonds3

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

3-amino-4-(2-methoxy-4,5-dimethylphenyl)-1H-pyrazole-5-carboxylic acid (PubChem CID 82485021) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 3-amino-4-(2-methoxy-4,5-dimethylphenyl)-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-amino-4-(2-methoxy-4,5-dimethylphenyl)-1H-pyrazole-5-carboxylic acid
PubChem CID82485021
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name3-amino-4-(2-methoxy-4,5-dimethylphenyl)-1H-pyrazole-5-carboxylic acid
SMILESCOc1cc(C)c(C)cc1-c1c(N)n[nH]c1C(=O)O
InChIInChI=1S/C13H15N3O3/c1-6-4-8(9(19-3)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)
InChIKeyTZDJFMAWWJPVMK-UHFFFAOYSA-N
XLogP1.98
TPSA101.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-4-(2,4,5-trimethylphenyl)-1H-pyrazole-5-carboxylic acid
CID 82478941
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-methoxy-3,5-dimethylphenyl)-1H-pyrazole-5-carboxylic acid
CID 82485040
3-amino-4-(4-methoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 82082689
4-bromo-3-(4-methoxy-2,5-dimethylphenyl)-1H-pyrazole-5-carboxylic acid
CID 116858182
4-(2,5-dimethoxy-4-methylphenyl)-5-oxo-1,2-dihydropyrazole-3-carboxylic acid
CID 98021526
3-(2,5-dimethoxy-4-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117411973
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
4-amino-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 22905823
4-(2-methoxy-4,5-dimethylphenyl)-2-methyl-1,3-oxazole-5-carboxylic acid
CID 82302136

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(2-methoxy-4,5-dimethylphenyl)-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-amino-4-(2-methoxy-4,5-dimethylphenyl)-1H-pyrazole-5-carboxylic acid (CID 82485021) is 3-amino-4-(2-methoxy-4,5-dimethylphenyl)-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-amino-4-(2-methoxy-4,5-dimethylphenyl)-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-amino-4-(2-methoxy-4,5-dimethylphenyl)-1H-pyrazole-5-carboxylic acid is COc1cc(C)c(C)cc1-c1c(N)n[nH]c1C(=O)O.
What is the InChIKey of 3-amino-4-(2-methoxy-4,5-dimethylphenyl)-1H-pyrazole-5-carboxylic acid?
The InChIKey is TZDJFMAWWJPVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-6-4-8(9(19-3)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-methoxy-4,5-dimethylphenyl)-1H-pyrazole-5-carboxylic acid?
3-amino-4-(2-methoxy-4,5-dimethylphenyl)-1H-pyrazole-5-carboxylic acid has a molecular weight of 261.28 g/mol, XLogP of 1.98, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(2-methoxy-4,5-dimethylphenyl)-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 82485021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).