4-ethyl-2-methyl-1,5-diphenylpyrazol-2-ium-3-carboxylic acid

C19H19N2O2+ — CID 166436938

IUPAC4-ethyl-2-methyl-1,5-diphenylpyrazol-2-ium-3-carboxylic acid
SMILESCCc1c(-c2ccccc2)n(-c2ccccc2)[n+](C)c1C(=O)O
InChIInChI=1S/C19H18N2O2/c1-3-16-17(14-10-6-4-7-11-14)21(15-12-8-5-9-13-15)20(2)18(16)19(22)23/h4-13H,3H2,1-2H3/p+1
InChIKeyGVIYXBCQGHPZIS-UHFFFAOYSA-O
MW307.37 g/mol
LogP3.23
Rot. Bonds4

About 4-ethyl-2-methyl-1,5-diphenylpyrazol-2-ium-3-carboxylic acid

4-ethyl-2-methyl-1,5-diphenylpyrazol-2-ium-3-carboxylic acid (PubChem CID 166436938) has the molecular formula C19H19N2O2+ and a molecular weight of 307.37 g/mol. Its IUPAC name is 4-ethyl-2-methyl-1,5-diphenylpyrazol-2-ium-3-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-2-methyl-1,5-diphenylpyrazol-2-ium-3-carboxylic acid
PubChem CID166436938
Molecular FormulaC19H19N2O2+
Molecular Weight307.37 g/mol
Exact Mass307.14
IUPAC Name4-ethyl-2-methyl-1,5-diphenylpyrazol-2-ium-3-carboxylic acid
SMILESCCc1c(-c2ccccc2)n(-c2ccccc2)[n+](C)c1C(=O)O
InChIInChI=1S/C19H18N2O2/c1-3-16-17(14-10-6-4-7-11-14)21(15-12-8-5-9-13-15)20(2)18(16)19(22)23/h4-13H,3H2,1-2H3/p+1
InChIKeyGVIYXBCQGHPZIS-UHFFFAOYSA-O
XLogP3.23
TPSA46.11 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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CID 10614604
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4-ethyl-1-methyl-5-phenylpyrazole-3-carboxylic acid
CID 105488015
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3-ethyl-4-phenylfuran-2-carboxylic acid
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4-(2-ethoxy-2-oxoethyl)-1,5-diphenylpyrazole-3-carboxylic acid
CID 59581391
4-ethyl-1-methyl-3,5-diphenylpyrazole
CID 21441230
2-[4-[[3,5-bis[[4-(2-carboxy-3-phenylphenyl)phenyl]methyl]-2,4,6-triethylphenyl]methyl]phenyl]-6-phenylbenzoic acid
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CID 68665396

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-methyl-1,5-diphenylpyrazol-2-ium-3-carboxylic acid?
The IUPAC name of 4-ethyl-2-methyl-1,5-diphenylpyrazol-2-ium-3-carboxylic acid (CID 166436938) is 4-ethyl-2-methyl-1,5-diphenylpyrazol-2-ium-3-carboxylic acid.
What is the SMILES notation for 4-ethyl-2-methyl-1,5-diphenylpyrazol-2-ium-3-carboxylic acid?
The canonical SMILES for 4-ethyl-2-methyl-1,5-diphenylpyrazol-2-ium-3-carboxylic acid is CCc1c(-c2ccccc2)n(-c2ccccc2)[n+](C)c1C(=O)O.
What is the InChIKey of 4-ethyl-2-methyl-1,5-diphenylpyrazol-2-ium-3-carboxylic acid?
The InChIKey is GVIYXBCQGHPZIS-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H18N2O2/c1-3-16-17(14-10-6-4-7-11-14)21(15-12-8-5-9-13-15)20(2)18(16)19(22)23/h4-13H,3H2,1-2H3/p+1.
What are the key properties of 4-ethyl-2-methyl-1,5-diphenylpyrazol-2-ium-3-carboxylic acid?
4-ethyl-2-methyl-1,5-diphenylpyrazol-2-ium-3-carboxylic acid has a molecular weight of 307.37 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-methyl-1,5-diphenylpyrazol-2-ium-3-carboxylic acid is sourced from PubChem (CID 166436938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).