2-methylbenzene-1,3-dicarboxylic acid;1-phenylpyrazole

C18H16N2O4 — CID 175305227

IUPAC2-methylbenzene-1,3-dicarboxylic acid;1-phenylpyrazole
SMILESCc1c(C(=O)O)cccc1C(=O)O.c1ccc(-n2cccn2)cc1
InChIInChI=1S/C9H8N2.C9H8O4/c1-2-5-9(6-3-1)11-8-4-7-10-11;1-5-6(8(10)11)3-2-4-7(5)9(12)13/h1-8H;2-4H,1H3,(H,10,11)(H,12,13)
InChIKeyWDUYUDCNUNSQBH-UHFFFAOYSA-N
MW324.34 g/mol
LogP3.26
Rot. Bonds3

About 2-methylbenzene-1,3-dicarboxylic acid;1-phenylpyrazole

2-methylbenzene-1,3-dicarboxylic acid;1-phenylpyrazole (PubChem CID 175305227) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is 2-methylbenzene-1,3-dicarboxylic acid;1-phenylpyrazole.

Molecular Properties

Compound Name2-methylbenzene-1,3-dicarboxylic acid;1-phenylpyrazole
PubChem CID175305227
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Name2-methylbenzene-1,3-dicarboxylic acid;1-phenylpyrazole
SMILESCc1c(C(=O)O)cccc1C(=O)O.c1ccc(-n2cccn2)cc1
InChIInChI=1S/C9H8N2.C9H8O4/c1-2-5-9(6-3-1)11-8-4-7-10-11;1-5-6(8(10)11)3-2-4-7(5)9(12)13/h1-8H;2-4H,1H3,(H,10,11)(H,12,13)
InChIKeyWDUYUDCNUNSQBH-UHFFFAOYSA-N
XLogP3.26
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-3,4-dimethyl-5-[(4-pyrazol-1-ylphenyl)methyl]benzoic acid
CID 137404588
2-methylbenzene-1,3-dicarboxylic acid;propan-2-ol
CID 175270418
dimethylcarbamodithioic acid;1-phenylpyrazole
CID 90028772
N,2-dimethyl-3-pyrazol-1-ylbenzamide
CID 174583524
2-methyl-6-pyrazol-1-ylbenzoic acid
CID 84670599
4-phenyl-2-(3-pyrazol-1-ylanilino)benzoic acid
CID 68959231
2,3-dimethyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]benzamide
CID 41412698
bicyclo[1.1.0]butane;2-methylbenzene-1,3-dicarboxylic acid
CID 174778770
1-methyl-4-phenyl-N-(3-pyrazol-1-ylphenyl)piperidine-4-carboxamide
CID 131938691
3-methyl-N-phenyl-2-pyrazol-1-ylbenzamide
CID 122380402
2-methylbenzene-1,3-dicarboxylic acid;1-naphthalen-1-ylethanone
CID 174493325
(3-pyrazol-1-ylphenyl) acetate
CID 67940109

Frequently Asked Questions

What is the IUPAC name of 2-methylbenzene-1,3-dicarboxylic acid;1-phenylpyrazole?
The IUPAC name of 2-methylbenzene-1,3-dicarboxylic acid;1-phenylpyrazole (CID 175305227) is 2-methylbenzene-1,3-dicarboxylic acid;1-phenylpyrazole.
What is the SMILES notation for 2-methylbenzene-1,3-dicarboxylic acid;1-phenylpyrazole?
The canonical SMILES for 2-methylbenzene-1,3-dicarboxylic acid;1-phenylpyrazole is Cc1c(C(=O)O)cccc1C(=O)O.c1ccc(-n2cccn2)cc1.
What is the InChIKey of 2-methylbenzene-1,3-dicarboxylic acid;1-phenylpyrazole?
The InChIKey is WDUYUDCNUNSQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2.C9H8O4/c1-2-5-9(6-3-1)11-8-4-7-10-11;1-5-6(8(10)11)3-2-4-7(5)9(12)13/h1-8H;2-4H,1H3,(H,10,11)(H,12,13).
What are the key properties of 2-methylbenzene-1,3-dicarboxylic acid;1-phenylpyrazole?
2-methylbenzene-1,3-dicarboxylic acid;1-phenylpyrazole has a molecular weight of 324.34 g/mol, XLogP of 3.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbenzene-1,3-dicarboxylic acid;1-phenylpyrazole is sourced from PubChem (CID 175305227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).