5-(3-amino-1H-pyrazol-5-yl)-2,4-dimethoxybenzoic acid

C12H13N3O4 — CID 117412042

IUPAC5-(3-amino-1H-pyrazol-5-yl)-2,4-dimethoxybenzoic acid
SMILESCOc1cc(OC)c(-c2cc(N)n[nH]2)cc1C(=O)O
InChIInChI=1S/C12H13N3O4/c1-18-9-5-10(19-2)7(12(16)17)3-6(9)8-4-11(13)15-14-8/h3-5H,1-2H3,(H,16,17)(H3,13,14,15)
InChIKeyYRMDCAQNULXHST-UHFFFAOYSA-N
MW263.25 g/mol
LogP1.37
Rot. Bonds4

About 5-(3-amino-1H-pyrazol-5-yl)-2,4-dimethoxybenzoic acid

5-(3-amino-1H-pyrazol-5-yl)-2,4-dimethoxybenzoic acid (PubChem CID 117412042) has the molecular formula C12H13N3O4 and a molecular weight of 263.25 g/mol. Its IUPAC name is 5-(3-amino-1H-pyrazol-5-yl)-2,4-dimethoxybenzoic acid.

Molecular Properties

Compound Name5-(3-amino-1H-pyrazol-5-yl)-2,4-dimethoxybenzoic acid
PubChem CID117412042
Molecular FormulaC12H13N3O4
Molecular Weight263.25 g/mol
Exact Mass263.09
IUPAC Name5-(3-amino-1H-pyrazol-5-yl)-2,4-dimethoxybenzoic acid
SMILESCOc1cc(OC)c(-c2cc(N)n[nH]2)cc1C(=O)O
InChIInChI=1S/C12H13N3O4/c1-18-9-5-10(19-2)7(12(16)17)3-6(9)8-4-11(13)15-14-8/h3-5H,1-2H3,(H,16,17)(H3,13,14,15)
InChIKeyYRMDCAQNULXHST-UHFFFAOYSA-N
XLogP1.37
TPSA110.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-(3-amino-1H-pyrazol-5-yl)-4-hydroxy-2-methoxybenzoate
CID 137004785
5-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrazol-3-amine
CID 117369983
5-(5-amino-1,2-oxazol-3-yl)-4-hydroxy-2-methoxybenzoic acid
CID 136998089
2-(3-amino-1H-pyrazol-5-yl)-4-methoxy-5-methylphenol
CID 136993747
5-(2-methoxy-4-nitrophenyl)-1H-pyrazol-3-amine
CID 113452627
5-(5-bromo-3-methoxy-2-propan-2-ylphenyl)-1H-pyrazol-3-amine
CID 117494937
5-(2-fluoro-5-methoxy-4-methylphenyl)-1H-pyrazol-3-amine
CID 117315411
5-[4,5-dimethoxy-2-(methoxymethyl)phenyl]-1H-pyrazol-3-amine
CID 117412508
2-(3-amino-1H-pyrazol-5-yl)-4-methoxy-5,6,7,8-tetrahydronaphthalen-1-ol
CID 136963394
5-(2-bromo-3-methoxy-6-methylphenyl)-1H-pyrazol-3-amine
CID 117453081
5-(2,4-dimethoxynaphthalen-1-yl)-1H-pyrazol-3-amine
CID 3452215
3-(2,4,5-trimethoxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 43150115

Frequently Asked Questions

What is the IUPAC name of 5-(3-amino-1H-pyrazol-5-yl)-2,4-dimethoxybenzoic acid?
The IUPAC name of 5-(3-amino-1H-pyrazol-5-yl)-2,4-dimethoxybenzoic acid (CID 117412042) is 5-(3-amino-1H-pyrazol-5-yl)-2,4-dimethoxybenzoic acid.
What is the SMILES notation for 5-(3-amino-1H-pyrazol-5-yl)-2,4-dimethoxybenzoic acid?
The canonical SMILES for 5-(3-amino-1H-pyrazol-5-yl)-2,4-dimethoxybenzoic acid is COc1cc(OC)c(-c2cc(N)n[nH]2)cc1C(=O)O.
What is the InChIKey of 5-(3-amino-1H-pyrazol-5-yl)-2,4-dimethoxybenzoic acid?
The InChIKey is YRMDCAQNULXHST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4/c1-18-9-5-10(19-2)7(12(16)17)3-6(9)8-4-11(13)15-14-8/h3-5H,1-2H3,(H,16,17)(H3,13,14,15).
What are the key properties of 5-(3-amino-1H-pyrazol-5-yl)-2,4-dimethoxybenzoic acid?
5-(3-amino-1H-pyrazol-5-yl)-2,4-dimethoxybenzoic acid has a molecular weight of 263.25 g/mol, XLogP of 1.37, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-amino-1H-pyrazol-5-yl)-2,4-dimethoxybenzoic acid is sourced from PubChem (CID 117412042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).