5-(3,5-dimethylpyrazol-1-yl)benzene-1,3-dicarboxylic acid

C13H12N2O4 — CID 976376

IUPAC5-(3,5-dimethylpyrazol-1-yl)benzene-1,3-dicarboxylic acid
SMILESCc1cc(C)n(-c2cc(C(=O)O)cc(C(=O)O)c2)n1
InChIInChI=1S/C13H12N2O4/c1-7-3-8(2)15(14-7)11-5-9(12(16)17)4-10(6-11)13(18)19/h3-6H,1-2H3,(H,16,17)(H,18,19)
InChIKeyBWOGHXBIOJBPJW-UHFFFAOYSA-N
MW260.25 g/mol
LogP1.89
Rot. Bonds3

About 5-(3,5-dimethylpyrazol-1-yl)benzene-1,3-dicarboxylic acid

5-(3,5-dimethylpyrazol-1-yl)benzene-1,3-dicarboxylic acid (PubChem CID 976376) has the molecular formula C13H12N2O4 and a molecular weight of 260.25 g/mol. Its IUPAC name is 5-(3,5-dimethylpyrazol-1-yl)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-(3,5-dimethylpyrazol-1-yl)benzene-1,3-dicarboxylic acid
PubChem CID976376
Molecular FormulaC13H12N2O4
Molecular Weight260.25 g/mol
Exact Mass260.08
IUPAC Name5-(3,5-dimethylpyrazol-1-yl)benzene-1,3-dicarboxylic acid
SMILESCc1cc(C)n(-c2cc(C(=O)O)cc(C(=O)O)c2)n1
InChIInChI=1S/C13H12N2O4/c1-7-3-8(2)15(14-7)11-5-9(12(16)17)4-10(6-11)13(18)19/h3-6H,1-2H3,(H,16,17)(H,18,19)
InChIKeyBWOGHXBIOJBPJW-UHFFFAOYSA-N
XLogP1.89
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,5-dimethylphenyl)-3,5-dimethylpyrazole
CID 39240351
CID 58656859
CID 58656859
5-(4-acetyl-5-methyltriazol-1-yl)benzene-1,3-dicarboxylic acid
CID 82201487
3-(3,5-dimethylpyrazol-1-yl)-4-methoxybenzoic acid
CID 71308083
5-(3,5-dimethylpyrazol-1-yl)-2-methoxybenzoic acid
CID 82513661
2-amino-1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethanone
CID 83823762
ethyl 3-(3,5-dimethylpyrazol-1-yl)benzoate
CID 50883494
2-[[4-(3,5-dimethylpyrazol-1-yl)benzoyl]-methylamino]acetic acid
CID 119172398
methyl 3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-3-oxopropanoate
CID 156788382
(2S)-2-cyclopropyl-2-[[4-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]propanoic acid
CID 97337373
3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]propanoic acid
CID 82478484
2-[3-(3,5-dimethylpyrazol-1-yl)phenyl]acetic acid;ethane
CID 144722920

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dimethylpyrazol-1-yl)benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-(3,5-dimethylpyrazol-1-yl)benzene-1,3-dicarboxylic acid (CID 976376) is 5-(3,5-dimethylpyrazol-1-yl)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-(3,5-dimethylpyrazol-1-yl)benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-(3,5-dimethylpyrazol-1-yl)benzene-1,3-dicarboxylic acid is Cc1cc(C)n(-c2cc(C(=O)O)cc(C(=O)O)c2)n1.
What is the InChIKey of 5-(3,5-dimethylpyrazol-1-yl)benzene-1,3-dicarboxylic acid?
The InChIKey is BWOGHXBIOJBPJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4/c1-7-3-8(2)15(14-7)11-5-9(12(16)17)4-10(6-11)13(18)19/h3-6H,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 5-(3,5-dimethylpyrazol-1-yl)benzene-1,3-dicarboxylic acid?
5-(3,5-dimethylpyrazol-1-yl)benzene-1,3-dicarboxylic acid has a molecular weight of 260.25 g/mol, XLogP of 1.89, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dimethylpyrazol-1-yl)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 976376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).