ethane;1-phenylpyrazole-3-carboxylic acid

C14H20N2O2 — CID 177006873

IUPACethane;1-phenylpyrazole-3-carboxylic acid
SMILESCC.CC.O=C(O)c1ccn(-c2ccccc2)n1
InChIInChI=1S/C10H8N2O2.2C2H6/c13-10(14)9-6-7-12(11-9)8-4-2-1-3-5-8;2*1-2/h1-7H,(H,13,14);2*1-2H3
InChIKeyAERHCTSGEIXSJS-UHFFFAOYSA-N
MW248.33 g/mol
LogP3.62
Rot. Bonds2

About ethane;1-phenylpyrazole-3-carboxylic acid

ethane;1-phenylpyrazole-3-carboxylic acid (PubChem CID 177006873) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is ethane;1-phenylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Nameethane;1-phenylpyrazole-3-carboxylic acid
PubChem CID177006873
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Nameethane;1-phenylpyrazole-3-carboxylic acid
SMILESCC.CC.O=C(O)c1ccn(-c2ccccc2)n1
InChIInChI=1S/C10H8N2O2.2C2H6/c13-10(14)9-6-7-12(11-9)8-4-2-1-3-5-8;2*1-2/h1-7H,(H,13,14);2*1-2H3
InChIKeyAERHCTSGEIXSJS-UHFFFAOYSA-N
XLogP3.62
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-formylphenyl)pyrazole-3-carboxylic acid
CID 165460673
1-(3-iodophenyl)pyrazole-3-carboxylic acid
CID 28977651
1-phenylpyrazole-3-carbonyl isocyanate
CID 103512953
1-(3,4,5-trifluorophenyl)pyrazole-3-carboxylic acid
CID 62812162
3-[methyl-(1-phenylpyrazole-3-carbonyl)amino]propanoic acid
CID 60988552
(1-methylimidazol-2-yl)-(1-phenylpyrazol-3-yl)methanone
CID 105101057
N-[(2-methylpropan-2-yl)oxy]-1-phenylpyrazole-3-carboxamide
CID 82723479
(4-ethylsulfonylpiperazin-1-yl)-(1-phenylpyrazol-3-yl)methanone
CID 51100591
methyl 2-[(1-phenylpyrazole-3-carbonyl)amino]acetate
CID 38021237
ethane;3-methyl-1-phenylpyrazole
CID 91357840
3-methyl-1-(1-phenylpyrazol-3-yl)hexan-1-one
CID 105091340
4-ethylsulfonyl-1-(1-phenylpyrazol-3-yl)butan-1-one
CID 105103910

Frequently Asked Questions

What is the IUPAC name of ethane;1-phenylpyrazole-3-carboxylic acid?
The IUPAC name of ethane;1-phenylpyrazole-3-carboxylic acid (CID 177006873) is ethane;1-phenylpyrazole-3-carboxylic acid.
What is the SMILES notation for ethane;1-phenylpyrazole-3-carboxylic acid?
The canonical SMILES for ethane;1-phenylpyrazole-3-carboxylic acid is CC.CC.O=C(O)c1ccn(-c2ccccc2)n1.
What is the InChIKey of ethane;1-phenylpyrazole-3-carboxylic acid?
The InChIKey is AERHCTSGEIXSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O2.2C2H6/c13-10(14)9-6-7-12(11-9)8-4-2-1-3-5-8;2*1-2/h1-7H,(H,13,14);2*1-2H3.
What are the key properties of ethane;1-phenylpyrazole-3-carboxylic acid?
ethane;1-phenylpyrazole-3-carboxylic acid has a molecular weight of 248.33 g/mol, XLogP of 3.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-phenylpyrazole-3-carboxylic acid is sourced from PubChem (CID 177006873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).