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

C18H17ClN2O2 — CID 71452982

IUPAC1-[3-(5-chloro-2-hydroxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(=O)N1N=C(c2ccc(C)cc2)CC1c1cc(Cl)ccc1O
InChIInChI=1S/C18H17ClN2O2/c1-11-3-5-13(6-4-11)16-10-17(21(20-16)12(2)22)15-9-14(19)7-8-18(15)23/h3-9,17,23H,10H2,1-2H3
InChIKeyPERLAQKTYHZXIG-UHFFFAOYSA-N
MW328.80 g/mol
LogP4.05
Rot. Bonds2

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

1-[3-(5-chloro-2-hydroxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 71452982) has the molecular formula C18H17ClN2O2 and a molecular weight of 328.80 g/mol. Its IUPAC name is 1-[3-(5-chloro-2-hydroxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[3-(5-chloro-2-hydroxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID71452982
Molecular FormulaC18H17ClN2O2
Molecular Weight328.80 g/mol
Exact Mass328.10
IUPAC Name1-[3-(5-chloro-2-hydroxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(=O)N1N=C(c2ccc(C)cc2)CC1c1cc(Cl)ccc1O
InChIInChI=1S/C18H17ClN2O2/c1-11-3-5-13(6-4-11)16-10-17(21(20-16)12(2)22)15-9-14(19)7-8-18(15)23/h3-9,17,23H,10H2,1-2H3
InChIKeyPERLAQKTYHZXIG-UHFFFAOYSA-N
XLogP4.05
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-chloro-2-hydroxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 1-[3-(5-chloro-2-hydroxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 71452982) is 1-[3-(5-chloro-2-hydroxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 1-[3-(5-chloro-2-hydroxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 1-[3-(5-chloro-2-hydroxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone is CC(=O)N1N=C(c2ccc(C)cc2)CC1c1cc(Cl)ccc1O.
What is the InChIKey of 1-[3-(5-chloro-2-hydroxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is PERLAQKTYHZXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O2/c1-11-3-5-13(6-4-11)16-10-17(21(20-16)12(2)22)15-9-14(19)7-8-18(15)23/h3-9,17,23H,10H2,1-2H3.
What are the key properties of 1-[3-(5-chloro-2-hydroxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
1-[3-(5-chloro-2-hydroxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 328.80 g/mol, XLogP of 4.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-chloro-2-hydroxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 71452982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).