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

C22H24ClN3O2 — CID 118726144

IUPAC1-[5-(4-chlorophenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone
SMILESO=C(CN1CCCCC1)N1N=C(c2ccc(Cl)cc2)CC1c1ccccc1O
InChIInChI=1S/C22H24ClN3O2/c23-17-10-8-16(9-11-17)19-14-20(18-6-2-3-7-21(18)27)26(24-19)22(28)15-25-12-4-1-5-13-25/h2-3,6-11,20,27H,1,4-5,12-15H2
InChIKeyMRGBKKRCSBNYAO-UHFFFAOYSA-N
MW397.91 g/mol
LogP4.21
Rot. Bonds4

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

1-[5-(4-chlorophenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone (PubChem CID 118726144) has the molecular formula C22H24ClN3O2 and a molecular weight of 397.91 g/mol. Its IUPAC name is 1-[5-(4-chlorophenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone.

Molecular Properties

Compound Name1-[5-(4-chlorophenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone
PubChem CID118726144
Molecular FormulaC22H24ClN3O2
Molecular Weight397.91 g/mol
Exact Mass397.16
IUPAC Name1-[5-(4-chlorophenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone
SMILESO=C(CN1CCCCC1)N1N=C(c2ccc(Cl)cc2)CC1c1ccccc1O
InChIInChI=1S/C22H24ClN3O2/c23-17-10-8-16(9-11-17)19-14-20(18-6-2-3-7-21(18)27)26(24-19)22(28)15-25-12-4-1-5-13-25/h2-3,6-11,20,27H,1,4-5,12-15H2
InChIKeyMRGBKKRCSBNYAO-UHFFFAOYSA-N
XLogP4.21
TPSA56.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.91
LogP ≤ 54.21
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-[5-(4-chlorophenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone?
The IUPAC name of 1-[5-(4-chlorophenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone (CID 118726144) is 1-[5-(4-chlorophenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone.
What is the SMILES notation for 1-[5-(4-chlorophenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone?
The canonical SMILES for 1-[5-(4-chlorophenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone is O=C(CN1CCCCC1)N1N=C(c2ccc(Cl)cc2)CC1c1ccccc1O.
What is the InChIKey of 1-[5-(4-chlorophenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone?
The InChIKey is MRGBKKRCSBNYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O2/c23-17-10-8-16(9-11-17)19-14-20(18-6-2-3-7-21(18)27)26(24-19)22(28)15-25-12-4-1-5-13-25/h2-3,6-11,20,27H,1,4-5,12-15H2.
What are the key properties of 1-[5-(4-chlorophenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone?
1-[5-(4-chlorophenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone has a molecular weight of 397.91 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-chlorophenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone is sourced from PubChem (CID 118726144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).