[5-(4-chlorophenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone

C21H16ClN3O2 — CID 4826079

IUPAC[5-(4-chlorophenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)N1N=C(c2ccc(Cl)cc2)CC1c1ccccc1O
InChIInChI=1S/C21H16ClN3O2/c22-16-7-5-14(6-8-16)18-13-19(17-3-1-2-4-20(17)26)25(24-18)21(27)15-9-11-23-12-10-15/h1-12,19,26H,13H2
InChIKeyGSZXMHJJIRCGOK-UHFFFAOYSA-N
MW377.83 g/mol
LogP4.43
Rot. Bonds3

About [5-(4-chlorophenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone

[5-(4-chlorophenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone (PubChem CID 4826079) has the molecular formula C21H16ClN3O2 and a molecular weight of 377.83 g/mol. Its IUPAC name is [5-(4-chlorophenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[5-(4-chlorophenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone
PubChem CID4826079
Molecular FormulaC21H16ClN3O2
Molecular Weight377.83 g/mol
Exact Mass377.09
IUPAC Name[5-(4-chlorophenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)N1N=C(c2ccc(Cl)cc2)CC1c1ccccc1O
InChIInChI=1S/C21H16ClN3O2/c22-16-7-5-14(6-8-16)18-13-19(17-3-1-2-4-20(17)26)25(24-18)21(27)15-9-11-23-12-10-15/h1-12,19,26H,13H2
InChIKeyGSZXMHJJIRCGOK-UHFFFAOYSA-N
XLogP4.43
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.83
LogP ≤ 54.43
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 [5-(4-chlorophenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone?
The IUPAC name of [5-(4-chlorophenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone (CID 4826079) is [5-(4-chlorophenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone.
What is the SMILES notation for [5-(4-chlorophenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone?
The canonical SMILES for [5-(4-chlorophenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone is O=C(c1ccncc1)N1N=C(c2ccc(Cl)cc2)CC1c1ccccc1O.
What is the InChIKey of [5-(4-chlorophenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone?
The InChIKey is GSZXMHJJIRCGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O2/c22-16-7-5-14(6-8-16)18-13-19(17-3-1-2-4-20(17)26)25(24-18)21(27)15-9-11-23-12-10-15/h1-12,19,26H,13H2.
What are the key properties of [5-(4-chlorophenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone?
[5-(4-chlorophenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone has a molecular weight of 377.83 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-chlorophenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 4826079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).