1-[3-(1H-pyrazol-5-yl)phenyl]ethanone;hydrochloride

C11H11ClN2O — CID 155973614

IUPAC1-[3-(1H-pyrazol-5-yl)phenyl]ethanone;hydrochloride
SMILESCC(=O)c1cccc(-c2ccn[nH]2)c1.Cl
InChIInChI=1S/C11H10N2O.ClH/c1-8(14)9-3-2-4-10(7-9)11-5-6-12-13-11;/h2-7H,1H3,(H,12,13);1H
InChIKeyFWLVSAVCOOBPMQ-UHFFFAOYSA-N
MW222.68 g/mol
LogP2.70
Rot. Bonds2

About 1-[3-(1H-pyrazol-5-yl)phenyl]ethanone;hydrochloride

1-[3-(1H-pyrazol-5-yl)phenyl]ethanone;hydrochloride (PubChem CID 155973614) has the molecular formula C11H11ClN2O and a molecular weight of 222.68 g/mol. Its IUPAC name is 1-[3-(1H-pyrazol-5-yl)phenyl]ethanone;hydrochloride.

Molecular Properties

Compound Name1-[3-(1H-pyrazol-5-yl)phenyl]ethanone;hydrochloride
PubChem CID155973614
Molecular FormulaC11H11ClN2O
Molecular Weight222.68 g/mol
Exact Mass222.06
IUPAC Name1-[3-(1H-pyrazol-5-yl)phenyl]ethanone;hydrochloride
SMILESCC(=O)c1cccc(-c2ccn[nH]2)c1.Cl
InChIInChI=1S/C11H10N2O.ClH/c1-8(14)9-3-2-4-10(7-9)11-5-6-12-13-11;/h2-7H,1H3,(H,12,13);1H
InChIKeyFWLVSAVCOOBPMQ-UHFFFAOYSA-N
XLogP2.70
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.68
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1H-pyrazol-5-yl)phenyl]ethanone;hydrochloride?
The IUPAC name of 1-[3-(1H-pyrazol-5-yl)phenyl]ethanone;hydrochloride (CID 155973614) is 1-[3-(1H-pyrazol-5-yl)phenyl]ethanone;hydrochloride.
What is the SMILES notation for 1-[3-(1H-pyrazol-5-yl)phenyl]ethanone;hydrochloride?
The canonical SMILES for 1-[3-(1H-pyrazol-5-yl)phenyl]ethanone;hydrochloride is CC(=O)c1cccc(-c2ccn[nH]2)c1.Cl.
What is the InChIKey of 1-[3-(1H-pyrazol-5-yl)phenyl]ethanone;hydrochloride?
The InChIKey is FWLVSAVCOOBPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O.ClH/c1-8(14)9-3-2-4-10(7-9)11-5-6-12-13-11;/h2-7H,1H3,(H,12,13);1H.
What are the key properties of 1-[3-(1H-pyrazol-5-yl)phenyl]ethanone;hydrochloride?
1-[3-(1H-pyrazol-5-yl)phenyl]ethanone;hydrochloride has a molecular weight of 222.68 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1H-pyrazol-5-yl)phenyl]ethanone;hydrochloride is sourced from PubChem (CID 155973614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).