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

C25H18ClN3O2S — CID 54584105

IUPAC[5-(4-chlorophenyl)thiophen-2-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone
SMILESO=C(c1ccc(-c2ccc(Cl)cc2)s1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIInChI=1S/C25H18ClN3O2S/c26-18-9-7-16(8-10-18)23-11-12-24(32-23)25(31)29-21(19-5-1-2-6-22(19)30)14-20(28-29)17-4-3-13-27-15-17/h1-13,15,21,30H,14H2
InChIKeyYYZRXWKRWAPYMY-UHFFFAOYSA-N
MW459.96 g/mol
LogP6.16
Rot. Bonds4

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

[5-(4-chlorophenyl)thiophen-2-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone (PubChem CID 54584105) has the molecular formula C25H18ClN3O2S and a molecular weight of 459.96 g/mol. Its IUPAC name is [5-(4-chlorophenyl)thiophen-2-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone.

Molecular Properties

Compound Name[5-(4-chlorophenyl)thiophen-2-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone
PubChem CID54584105
Molecular FormulaC25H18ClN3O2S
Molecular Weight459.96 g/mol
Exact Mass459.08
IUPAC Name[5-(4-chlorophenyl)thiophen-2-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone
SMILESO=C(c1ccc(-c2ccc(Cl)cc2)s1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIInChI=1S/C25H18ClN3O2S/c26-18-9-7-16(8-10-18)23-11-12-24(32-23)25(31)29-21(19-5-1-2-6-22(19)30)14-20(28-29)17-4-3-13-27-15-17/h1-13,15,21,30H,14H2
InChIKeyYYZRXWKRWAPYMY-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 [5-(4-chlorophenyl)thiophen-2-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone?
The IUPAC name of [5-(4-chlorophenyl)thiophen-2-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone (CID 54584105) is [5-(4-chlorophenyl)thiophen-2-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone.
What is the SMILES notation for [5-(4-chlorophenyl)thiophen-2-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone?
The canonical SMILES for [5-(4-chlorophenyl)thiophen-2-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone is O=C(c1ccc(-c2ccc(Cl)cc2)s1)N1N=C(c2cccnc2)CC1c1ccccc1O.
What is the InChIKey of [5-(4-chlorophenyl)thiophen-2-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone?
The InChIKey is YYZRXWKRWAPYMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClN3O2S/c26-18-9-7-16(8-10-18)23-11-12-24(32-23)25(31)29-21(19-5-1-2-6-22(19)30)14-20(28-29)17-4-3-13-27-15-17/h1-13,15,21,30H,14H2.
What are the key properties of [5-(4-chlorophenyl)thiophen-2-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone?
[5-(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 [5-(4-chlorophenyl)thiophen-2-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone is sourced from PubChem (CID 54584105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).