5-methylbenzene-1,3-dicarboxylic acid;5-phenyl-1H-pyrazole-4-carboxylic acid

C19H16N2O6 — CID 160620649

IUPAC5-methylbenzene-1,3-dicarboxylic acid;5-phenyl-1H-pyrazole-4-carboxylic acid
SMILESCc1cc(C(=O)O)cc(C(=O)O)c1.O=C(O)c1cn[nH]c1-c1ccccc1
InChIInChI=1S/C10H8N2O2.C9H8O4/c13-10(14)8-6-11-12-9(8)7-4-2-1-3-5-7;1-5-2-6(8(10)11)4-7(3-5)9(12)13/h1-6H,(H,11,12)(H,13,14);2-4H,1H3,(H,10,11)(H,12,13)
InChIKeyRGQQPMIWUZHARD-UHFFFAOYSA-N
MW368.35 g/mol
LogP3.17
Rot. Bonds4

About 5-methylbenzene-1,3-dicarboxylic acid;5-phenyl-1H-pyrazole-4-carboxylic acid

5-methylbenzene-1,3-dicarboxylic acid;5-phenyl-1H-pyrazole-4-carboxylic acid (PubChem CID 160620649) has the molecular formula C19H16N2O6 and a molecular weight of 368.35 g/mol. Its IUPAC name is 5-methylbenzene-1,3-dicarboxylic acid;5-phenyl-1H-pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-methylbenzene-1,3-dicarboxylic acid;5-phenyl-1H-pyrazole-4-carboxylic acid
PubChem CID160620649
Molecular FormulaC19H16N2O6
Molecular Weight368.35 g/mol
Exact Mass368.10
IUPAC Name5-methylbenzene-1,3-dicarboxylic acid;5-phenyl-1H-pyrazole-4-carboxylic acid
SMILESCc1cc(C(=O)O)cc(C(=O)O)c1.O=C(O)c1cn[nH]c1-c1ccccc1
InChIInChI=1S/C10H8N2O2.C9H8O4/c13-10(14)8-6-11-12-9(8)7-4-2-1-3-5-7;1-5-2-6(8(10)11)4-7(3-5)9(12)13/h1-6H,(H,11,12)(H,13,14);2-4H,1H3,(H,10,11)(H,12,13)
InChIKeyRGQQPMIWUZHARD-UHFFFAOYSA-N
XLogP3.17
TPSA140.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.35
LogP ≤ 53.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methylbenzene-1,3-dicarboxylic acid;5-phenyl-1H-pyrazole-4-carboxylic acid?
The IUPAC name of 5-methylbenzene-1,3-dicarboxylic acid;5-phenyl-1H-pyrazole-4-carboxylic acid (CID 160620649) is 5-methylbenzene-1,3-dicarboxylic acid;5-phenyl-1H-pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-methylbenzene-1,3-dicarboxylic acid;5-phenyl-1H-pyrazole-4-carboxylic acid?
The canonical SMILES for 5-methylbenzene-1,3-dicarboxylic acid;5-phenyl-1H-pyrazole-4-carboxylic acid is Cc1cc(C(=O)O)cc(C(=O)O)c1.O=C(O)c1cn[nH]c1-c1ccccc1.
What is the InChIKey of 5-methylbenzene-1,3-dicarboxylic acid;5-phenyl-1H-pyrazole-4-carboxylic acid?
The InChIKey is RGQQPMIWUZHARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O2.C9H8O4/c13-10(14)8-6-11-12-9(8)7-4-2-1-3-5-7;1-5-2-6(8(10)11)4-7(3-5)9(12)13/h1-6H,(H,11,12)(H,13,14);2-4H,1H3,(H,10,11)(H,12,13).
What are the key properties of 5-methylbenzene-1,3-dicarboxylic acid;5-phenyl-1H-pyrazole-4-carboxylic acid?
5-methylbenzene-1,3-dicarboxylic acid;5-phenyl-1H-pyrazole-4-carboxylic acid has a molecular weight of 368.35 g/mol, XLogP of 3.17, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylbenzene-1,3-dicarboxylic acid;5-phenyl-1H-pyrazole-4-carboxylic acid is sourced from PubChem (CID 160620649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).