5-methylbenzene-1,3-dicarboxylic acid;1-[(4-methylphenyl)methyl]pyrazole-3-carbonitrile

C21H19N3O4 — CID 174597996

IUPAC5-methylbenzene-1,3-dicarboxylic acid;1-[(4-methylphenyl)methyl]pyrazole-3-carbonitrile
SMILESCc1cc(C(=O)O)cc(C(=O)O)c1.Cc1ccc(Cn2ccc(C#N)n2)cc1
InChIInChI=1S/C12H11N3.C9H8O4/c1-10-2-4-11(5-3-10)9-15-7-6-12(8-13)14-15;1-5-2-6(8(10)11)4-7(3-5)9(12)13/h2-7H,9H2,1H3;2-4H,1H3,(H,10,11)(H,12,13)
InChIKeyDUGLCRVCPRBIEZ-UHFFFAOYSA-N
MW377.40 g/mol
LogP3.50
Rot. Bonds4

About 5-methylbenzene-1,3-dicarboxylic acid;1-[(4-methylphenyl)methyl]pyrazole-3-carbonitrile

5-methylbenzene-1,3-dicarboxylic acid;1-[(4-methylphenyl)methyl]pyrazole-3-carbonitrile (PubChem CID 174597996) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is 5-methylbenzene-1,3-dicarboxylic acid;1-[(4-methylphenyl)methyl]pyrazole-3-carbonitrile.

Molecular Properties

Compound Name5-methylbenzene-1,3-dicarboxylic acid;1-[(4-methylphenyl)methyl]pyrazole-3-carbonitrile
PubChem CID174597996
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC Name5-methylbenzene-1,3-dicarboxylic acid;1-[(4-methylphenyl)methyl]pyrazole-3-carbonitrile
SMILESCc1cc(C(=O)O)cc(C(=O)O)c1.Cc1ccc(Cn2ccc(C#N)n2)cc1
InChIInChI=1S/C12H11N3.C9H8O4/c1-10-2-4-11(5-3-10)9-15-7-6-12(8-13)14-15;1-5-2-6(8(10)11)4-7(3-5)9(12)13/h2-7H,9H2,1H3;2-4H,1H3,(H,10,11)(H,12,13)
InChIKeyDUGLCRVCPRBIEZ-UHFFFAOYSA-N
XLogP3.50
TPSA116.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethane;3-methyl-5-[(4-methylphenyl)methyl]benzoic acid
CID 143911698
4-[(3-nitropyrazol-1-yl)methyl]benzoic acid
CID 819614
1-[(4-methylphenyl)methyl]-3-nitropyrazole-4-carbonitrile
CID 2981508
3-[[1-[(4-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 3238232
N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4-methylbenzamide
CID 19285133
N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]cyclopropanecarboxamide
CID 19284488
2-hydrazinyl-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-2-oxoacetamide
CID 4774828
1-[[4-(4-methylphenyl)sulfonylphenyl]methyl]-1,2,4-triazole-3-carbonitrile
CID 39535736
3-fluoro-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]benzamide
CID 19284554
N-(1-benzylpyrazol-3-yl)-3-methylbenzamide
CID 19286119
5-methylbenzene-1,3-dicarboxylic acid;sulfuryl dichloride
CID 88750516
acetonitrile;4-methylbenzoic acid
CID 174694292

Frequently Asked Questions

What is the IUPAC name of 5-methylbenzene-1,3-dicarboxylic acid;1-[(4-methylphenyl)methyl]pyrazole-3-carbonitrile?
The IUPAC name of 5-methylbenzene-1,3-dicarboxylic acid;1-[(4-methylphenyl)methyl]pyrazole-3-carbonitrile (CID 174597996) is 5-methylbenzene-1,3-dicarboxylic acid;1-[(4-methylphenyl)methyl]pyrazole-3-carbonitrile.
What is the SMILES notation for 5-methylbenzene-1,3-dicarboxylic acid;1-[(4-methylphenyl)methyl]pyrazole-3-carbonitrile?
The canonical SMILES for 5-methylbenzene-1,3-dicarboxylic acid;1-[(4-methylphenyl)methyl]pyrazole-3-carbonitrile is Cc1cc(C(=O)O)cc(C(=O)O)c1.Cc1ccc(Cn2ccc(C#N)n2)cc1.
What is the InChIKey of 5-methylbenzene-1,3-dicarboxylic acid;1-[(4-methylphenyl)methyl]pyrazole-3-carbonitrile?
The InChIKey is DUGLCRVCPRBIEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3.C9H8O4/c1-10-2-4-11(5-3-10)9-15-7-6-12(8-13)14-15;1-5-2-6(8(10)11)4-7(3-5)9(12)13/h2-7H,9H2,1H3;2-4H,1H3,(H,10,11)(H,12,13).
What are the key properties of 5-methylbenzene-1,3-dicarboxylic acid;1-[(4-methylphenyl)methyl]pyrazole-3-carbonitrile?
5-methylbenzene-1,3-dicarboxylic acid;1-[(4-methylphenyl)methyl]pyrazole-3-carbonitrile has a molecular weight of 377.40 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylbenzene-1,3-dicarboxylic acid;1-[(4-methylphenyl)methyl]pyrazole-3-carbonitrile is sourced from PubChem (CID 174597996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).