5-(4-isocyano-3,5-dimethylpyrazol-1-yl)benzene-1,3-dicarboxylic acid

C14H11N3O4 — CID 58766195

IUPAC5-(4-isocyano-3,5-dimethylpyrazol-1-yl)benzene-1,3-dicarboxylic acid
SMILES[C-]#[N+]c1c(C)nn(-c2cc(C(=O)O)cc(C(=O)O)c2)c1C
InChIInChI=1S/C14H11N3O4/c1-7-12(15-3)8(2)17(16-7)11-5-9(13(18)19)4-10(6-11)14(20)21/h4-6H,1-2H3,(H,18,19)(H,20,21)
InChIKeyYYPXAGHRHKLSIJ-UHFFFAOYSA-N
MW285.26 g/mol
LogP2.44
Rot. Bonds3

About 5-(4-isocyano-3,5-dimethylpyrazol-1-yl)benzene-1,3-dicarboxylic acid

5-(4-isocyano-3,5-dimethylpyrazol-1-yl)benzene-1,3-dicarboxylic acid (PubChem CID 58766195) has the molecular formula C14H11N3O4 and a molecular weight of 285.26 g/mol. Its IUPAC name is 5-(4-isocyano-3,5-dimethylpyrazol-1-yl)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-(4-isocyano-3,5-dimethylpyrazol-1-yl)benzene-1,3-dicarboxylic acid
PubChem CID58766195
Molecular FormulaC14H11N3O4
Molecular Weight285.26 g/mol
Exact Mass285.07
IUPAC Name5-(4-isocyano-3,5-dimethylpyrazol-1-yl)benzene-1,3-dicarboxylic acid
SMILES[C-]#[N+]c1c(C)nn(-c2cc(C(=O)O)cc(C(=O)O)c2)c1C
InChIInChI=1S/C14H11N3O4/c1-7-12(15-3)8(2)17(16-7)11-5-9(13(18)19)4-10(6-11)14(20)21/h4-6H,1-2H3,(H,18,19)(H,20,21)
InChIKeyYYPXAGHRHKLSIJ-UHFFFAOYSA-N
XLogP2.44
TPSA96.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

3-(3,5-Dimethyl-1H-pyrazol-1-yl)benzoic acid
CID 612274
4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoic acid
CID 693206
1-(3-Methylphenyl)-5-Phenyl-1h-Pyrazole-3-Carboxylic Acid
CID 869081
3-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)benzoic acid
CID 2990407
5-(2,5-dimethyl-1H-pyrrol-1-yl)benzene-1,3-dicarboxylic acid
CID 767148
3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoic acid
CID 819613
5-(3,5-dimethyl-1H-pyrazol-1-yl)isophthalic acid
CID 976376
2-(3,5-Dimethyl-1H-pyrazol-1-yl)benzoic acid
CID 2771849
5-Methyl-1-(3-(trifluoromethyl)phenyl)-1H-pyrazole-3-carboxylic acid
CID 14516421
1-(3-cyanophenyl)-5-methyl-1H-pyrazole-3-carboxylic acid
CID 18549360
3-[(5-Methyl-1-phenylpyrazole-3-carbonyl)amino]benzoic acid
CID 164614305
1-[3,5-bis(trifluoromethyl)phenyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxylic acid
CID 16776855

Frequently Asked Questions

What is the IUPAC name of 5-(4-isocyano-3,5-dimethylpyrazol-1-yl)benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-(4-isocyano-3,5-dimethylpyrazol-1-yl)benzene-1,3-dicarboxylic acid (CID 58766195) is 5-(4-isocyano-3,5-dimethylpyrazol-1-yl)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-(4-isocyano-3,5-dimethylpyrazol-1-yl)benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-(4-isocyano-3,5-dimethylpyrazol-1-yl)benzene-1,3-dicarboxylic acid is [C-]#[N+]c1c(C)nn(-c2cc(C(=O)O)cc(C(=O)O)c2)c1C.
What is the InChIKey of 5-(4-isocyano-3,5-dimethylpyrazol-1-yl)benzene-1,3-dicarboxylic acid?
The InChIKey is YYPXAGHRHKLSIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O4/c1-7-12(15-3)8(2)17(16-7)11-5-9(13(18)19)4-10(6-11)14(20)21/h4-6H,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 5-(4-isocyano-3,5-dimethylpyrazol-1-yl)benzene-1,3-dicarboxylic acid?
5-(4-isocyano-3,5-dimethylpyrazol-1-yl)benzene-1,3-dicarboxylic acid has a molecular weight of 285.26 g/mol, XLogP of 2.44, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-isocyano-3,5-dimethylpyrazol-1-yl)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 58766195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).