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

C23H26ClN3O2 — CID 118726146

IUPAC1-[3-(5-chloro-2-hydroxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone
SMILESCc1ccc(C2=NN(C(=O)CN3CCCCC3)C(c3cc(Cl)ccc3O)C2)cc1
InChIInChI=1S/C23H26ClN3O2/c1-16-5-7-17(8-6-16)20-14-21(19-13-18(24)9-10-22(19)28)27(25-20)23(29)15-26-11-3-2-4-12-26/h5-10,13,21,28H,2-4,11-12,14-15H2,1H3
InChIKeyVFMJZJXBURKBMB-UHFFFAOYSA-N
MW411.93 g/mol
LogP4.52
Rot. Bonds4

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

1-[3-(5-chloro-2-hydroxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone (PubChem CID 118726146) has the molecular formula C23H26ClN3O2 and a molecular weight of 411.93 g/mol. Its IUPAC name is 1-[3-(5-chloro-2-hydroxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone.

Molecular Properties

Compound Name1-[3-(5-chloro-2-hydroxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone
PubChem CID118726146
Molecular FormulaC23H26ClN3O2
Molecular Weight411.93 g/mol
Exact Mass411.17
IUPAC Name1-[3-(5-chloro-2-hydroxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone
SMILESCc1ccc(C2=NN(C(=O)CN3CCCCC3)C(c3cc(Cl)ccc3O)C2)cc1
InChIInChI=1S/C23H26ClN3O2/c1-16-5-7-17(8-6-16)20-14-21(19-13-18(24)9-10-22(19)28)27(25-20)23(29)15-26-11-3-2-4-12-26/h5-10,13,21,28H,2-4,11-12,14-15H2,1H3
InChIKeyVFMJZJXBURKBMB-UHFFFAOYSA-N
XLogP4.52
TPSA56.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.93
LogP ≤ 54.52
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-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone?
The IUPAC name of 1-[3-(5-chloro-2-hydroxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone (CID 118726146) is 1-[3-(5-chloro-2-hydroxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone.
What is the SMILES notation for 1-[3-(5-chloro-2-hydroxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone?
The canonical SMILES for 1-[3-(5-chloro-2-hydroxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone is Cc1ccc(C2=NN(C(=O)CN3CCCCC3)C(c3cc(Cl)ccc3O)C2)cc1.
What is the InChIKey of 1-[3-(5-chloro-2-hydroxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone?
The InChIKey is VFMJZJXBURKBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O2/c1-16-5-7-17(8-6-16)20-14-21(19-13-18(24)9-10-22(19)28)27(25-20)23(29)15-26-11-3-2-4-12-26/h5-10,13,21,28H,2-4,11-12,14-15H2,1H3.
What are the key properties of 1-[3-(5-chloro-2-hydroxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone?
1-[3-(5-chloro-2-hydroxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone has a molecular weight of 411.93 g/mol, XLogP of 4.52, 4 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-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone is sourced from PubChem (CID 118726146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).