[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone

C25H20N4O2S — CID 54582154

IUPAC[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone
SMILESCc1nc(-c2ccccc2)sc1C(=O)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIInChI=1S/C25H20N4O2S/c1-16-23(32-24(27-16)17-8-3-2-4-9-17)25(31)29-21(19-11-5-6-12-22(19)30)14-20(28-29)18-10-7-13-26-15-18/h2-13,15,21,30H,14H2,1H3
InChIKeyDQTWXLMKCQSFPN-UHFFFAOYSA-N
MW440.53 g/mol
LogP5.21
Rot. Bonds4

About [3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone

[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone (PubChem CID 54582154) has the molecular formula C25H20N4O2S and a molecular weight of 440.53 g/mol. Its IUPAC name is [3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone.

Molecular Properties

Compound Name[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone
PubChem CID54582154
Molecular FormulaC25H20N4O2S
Molecular Weight440.53 g/mol
Exact Mass440.13
IUPAC Name[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone
SMILESCc1nc(-c2ccccc2)sc1C(=O)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIInChI=1S/C25H20N4O2S/c1-16-23(32-24(27-16)17-8-3-2-4-9-17)25(31)29-21(19-11-5-6-12-22(19)30)14-20(28-29)18-10-7-13-26-15-18/h2-13,15,21,30H,14H2,1H3
InChIKeyDQTWXLMKCQSFPN-UHFFFAOYSA-N
XLogP5.21
TPSA78.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.53
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 [3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone?
The IUPAC name of [3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone (CID 54582154) is [3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone.
What is the SMILES notation for [3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone?
The canonical SMILES for [3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone is Cc1nc(-c2ccccc2)sc1C(=O)N1N=C(c2cccnc2)CC1c1ccccc1O.
What is the InChIKey of [3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone?
The InChIKey is DQTWXLMKCQSFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O2S/c1-16-23(32-24(27-16)17-8-3-2-4-9-17)25(31)29-21(19-11-5-6-12-22(19)30)14-20(28-29)18-10-7-13-26-15-18/h2-13,15,21,30H,14H2,1H3.
What are the key properties of [3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone?
[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone has a molecular weight of 440.53 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone is sourced from PubChem (CID 54582154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).