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

C18H17ClN2O3 — CID 71458339

IUPAC1-[3-(5-chloro-2-hydroxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc(C2=NN(C(C)=O)C(c3cc(Cl)ccc3O)C2)cc1
InChIInChI=1S/C18H17ClN2O3/c1-11(22)21-17(15-9-13(19)5-8-18(15)23)10-16(20-21)12-3-6-14(24-2)7-4-12/h3-9,17,23H,10H2,1-2H3
InChIKeyZXQNFUIFBOOKGQ-UHFFFAOYSA-N
MW344.80 g/mol
LogP3.75
Rot. Bonds3

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

1-[3-(5-chloro-2-hydroxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 71458339) has the molecular formula C18H17ClN2O3 and a molecular weight of 344.80 g/mol. Its IUPAC name is 1-[3-(5-chloro-2-hydroxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[3-(5-chloro-2-hydroxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID71458339
Molecular FormulaC18H17ClN2O3
Molecular Weight344.80 g/mol
Exact Mass344.09
IUPAC Name1-[3-(5-chloro-2-hydroxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc(C2=NN(C(C)=O)C(c3cc(Cl)ccc3O)C2)cc1
InChIInChI=1S/C18H17ClN2O3/c1-11(22)21-17(15-9-13(19)5-8-18(15)23)10-16(20-21)12-3-6-14(24-2)7-4-12/h3-9,17,23H,10H2,1-2H3
InChIKeyZXQNFUIFBOOKGQ-UHFFFAOYSA-N
XLogP3.75
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.80
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 1-[3-(5-chloro-2-hydroxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 71458339) is 1-[3-(5-chloro-2-hydroxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 1-[3-(5-chloro-2-hydroxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 1-[3-(5-chloro-2-hydroxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone is COc1ccc(C2=NN(C(C)=O)C(c3cc(Cl)ccc3O)C2)cc1.
What is the InChIKey of 1-[3-(5-chloro-2-hydroxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is ZXQNFUIFBOOKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O3/c1-11(22)21-17(15-9-13(19)5-8-18(15)23)10-16(20-21)12-3-6-14(24-2)7-4-12/h3-9,17,23H,10H2,1-2H3.
What are the key properties of 1-[3-(5-chloro-2-hydroxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
1-[3-(5-chloro-2-hydroxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 344.80 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-chloro-2-hydroxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 71458339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).