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

C24H18N4O2S — CID 46919518

IUPAC[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(5-pyridin-3-ylthiophen-2-yl)methanone
SMILESO=C(c1ccc(-c2cccnc2)s1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIInChI=1S/C24H18N4O2S/c29-21-8-2-1-7-18(21)20-13-19(16-5-3-11-25-14-16)27-28(20)24(30)23-10-9-22(31-23)17-6-4-12-26-15-17/h1-12,14-15,20,29H,13H2
InChIKeyXMTVESXRQJESQI-UHFFFAOYSA-N
MW426.50 g/mol
LogP4.90
Rot. Bonds4

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

[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(5-pyridin-3-ylthiophen-2-yl)methanone (PubChem CID 46919518) has the molecular formula C24H18N4O2S and a molecular weight of 426.50 g/mol. Its IUPAC name is [3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(5-pyridin-3-ylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(5-pyridin-3-ylthiophen-2-yl)methanone
PubChem CID46919518
Molecular FormulaC24H18N4O2S
Molecular Weight426.50 g/mol
Exact Mass426.12
IUPAC Name[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(5-pyridin-3-ylthiophen-2-yl)methanone
SMILESO=C(c1ccc(-c2cccnc2)s1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIInChI=1S/C24H18N4O2S/c29-21-8-2-1-7-18(21)20-13-19(16-5-3-11-25-14-16)27-28(20)24(30)23-10-9-22(31-23)17-6-4-12-26-15-17/h1-12,14-15,20,29H,13H2
InChIKeyXMTVESXRQJESQI-UHFFFAOYSA-N
XLogP4.90
TPSA78.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 54.90
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]-(5-pyridin-3-ylthiophen-2-yl)methanone?
The IUPAC name of [3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(5-pyridin-3-ylthiophen-2-yl)methanone (CID 46919518) is [3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(5-pyridin-3-ylthiophen-2-yl)methanone.
What is the SMILES notation for [3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(5-pyridin-3-ylthiophen-2-yl)methanone?
The canonical SMILES for [3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(5-pyridin-3-ylthiophen-2-yl)methanone is O=C(c1ccc(-c2cccnc2)s1)N1N=C(c2cccnc2)CC1c1ccccc1O.
What is the InChIKey of [3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(5-pyridin-3-ylthiophen-2-yl)methanone?
The InChIKey is XMTVESXRQJESQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O2S/c29-21-8-2-1-7-18(21)20-13-19(16-5-3-11-25-14-16)27-28(20)24(30)23-10-9-22(31-23)17-6-4-12-26-15-17/h1-12,14-15,20,29H,13H2.
What are the key properties of [3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(5-pyridin-3-ylthiophen-2-yl)methanone?
[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(5-pyridin-3-ylthiophen-2-yl)methanone has a molecular weight of 426.50 g/mol, XLogP of 4.90, 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]-(5-pyridin-3-ylthiophen-2-yl)methanone is sourced from PubChem (CID 46919518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).