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

C25H18ClN3O2S — CID 24967871

IUPAC[4-(4-chlorophenyl)thiophen-2-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone
SMILESO=C(c1cc(-c2ccc(Cl)cc2)cs1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIInChI=1S/C25H18ClN3O2S/c26-19-9-7-16(8-10-19)18-12-24(32-15-18)25(31)29-22(20-5-1-2-6-23(20)30)13-21(28-29)17-4-3-11-27-14-17/h1-12,14-15,22,30H,13H2
InChIKeyATAUOOPVMMPBEK-UHFFFAOYSA-N
MW459.96 g/mol
LogP6.16
Rot. Bonds4

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

[4-(4-chlorophenyl)thiophen-2-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone (PubChem CID 24967871) has the molecular formula C25H18ClN3O2S and a molecular weight of 459.96 g/mol. Its IUPAC name is [4-(4-chlorophenyl)thiophen-2-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone.

Molecular Properties

Compound Name[4-(4-chlorophenyl)thiophen-2-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone
PubChem CID24967871
Molecular FormulaC25H18ClN3O2S
Molecular Weight459.96 g/mol
Exact Mass459.08
IUPAC Name[4-(4-chlorophenyl)thiophen-2-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone
SMILESO=C(c1cc(-c2ccc(Cl)cc2)cs1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIInChI=1S/C25H18ClN3O2S/c26-19-9-7-16(8-10-19)18-12-24(32-15-18)25(31)29-22(20-5-1-2-6-23(20)30)13-21(28-29)17-4-3-11-27-14-17/h1-12,14-15,22,30H,13H2
InChIKeyATAUOOPVMMPBEK-UHFFFAOYSA-N
XLogP6.16
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.96
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 [4-(4-chlorophenyl)thiophen-2-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone?
The IUPAC name of [4-(4-chlorophenyl)thiophen-2-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone (CID 24967871) is [4-(4-chlorophenyl)thiophen-2-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone.
What is the SMILES notation for [4-(4-chlorophenyl)thiophen-2-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone?
The canonical SMILES for [4-(4-chlorophenyl)thiophen-2-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone is O=C(c1cc(-c2ccc(Cl)cc2)cs1)N1N=C(c2cccnc2)CC1c1ccccc1O.
What is the InChIKey of [4-(4-chlorophenyl)thiophen-2-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone?
The InChIKey is ATAUOOPVMMPBEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClN3O2S/c26-19-9-7-16(8-10-19)18-12-24(32-15-18)25(31)29-22(20-5-1-2-6-23(20)30)13-21(28-29)17-4-3-11-27-14-17/h1-12,14-15,22,30H,13H2.
What are the key properties of [4-(4-chlorophenyl)thiophen-2-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone?
[4-(4-chlorophenyl)thiophen-2-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone has a molecular weight of 459.96 g/mol, XLogP of 6.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorophenyl)thiophen-2-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone is sourced from PubChem (CID 24967871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).