1-[3-(4-chlorophenyl)-5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone

C17H15ClN2O2 — CID 3391493

IUPAC1-[3-(4-chlorophenyl)-5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(=O)N1N=C(c2ccc(O)cc2)CC1c1ccc(Cl)cc1
InChIInChI=1S/C17H15ClN2O2/c1-11(21)20-17(13-2-6-14(18)7-3-13)10-16(19-20)12-4-8-15(22)9-5-12/h2-9,17,22H,10H2,1H3
InChIKeyKIWCTSOQYFKCKB-UHFFFAOYSA-N
MW314.77 g/mol
LogP3.74
Rot. Bonds2

About 1-[3-(4-chlorophenyl)-5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone

1-[3-(4-chlorophenyl)-5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 3391493) has the molecular formula C17H15ClN2O2 and a molecular weight of 314.77 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)-5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[3-(4-chlorophenyl)-5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID3391493
Molecular FormulaC17H15ClN2O2
Molecular Weight314.77 g/mol
Exact Mass314.08
IUPAC Name1-[3-(4-chlorophenyl)-5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(=O)N1N=C(c2ccc(O)cc2)CC1c1ccc(Cl)cc1
InChIInChI=1S/C17H15ClN2O2/c1-11(21)20-17(13-2-6-14(18)7-3-13)10-16(19-20)12-4-8-15(22)9-5-12/h2-9,17,22H,10H2,1H3
InChIKeyKIWCTSOQYFKCKB-UHFFFAOYSA-N
XLogP3.74
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenyl)-5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 1-[3-(4-chlorophenyl)-5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 3391493) is 1-[3-(4-chlorophenyl)-5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 1-[3-(4-chlorophenyl)-5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 1-[3-(4-chlorophenyl)-5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone is CC(=O)N1N=C(c2ccc(O)cc2)CC1c1ccc(Cl)cc1.
What is the InChIKey of 1-[3-(4-chlorophenyl)-5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is KIWCTSOQYFKCKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O2/c1-11(21)20-17(13-2-6-14(18)7-3-13)10-16(19-20)12-4-8-15(22)9-5-12/h2-9,17,22H,10H2,1H3.
What are the key properties of 1-[3-(4-chlorophenyl)-5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
1-[3-(4-chlorophenyl)-5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 314.77 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenyl)-5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 3391493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).