4-[4-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carbonyl]-1,3-thiazol-2-yl]benzonitrile

C25H17N5O2S — CID 24966064

IUPAC4-[4-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carbonyl]-1,3-thiazol-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2nc(C(=O)N3N=C(c4cccnc4)CC3c3ccccc3O)cs2)cc1
InChIInChI=1S/C25H17N5O2S/c26-13-16-7-9-17(10-8-16)24-28-21(15-33-24)25(32)30-22(19-5-1-2-6-23(19)31)12-20(29-30)18-4-3-11-27-14-18/h1-11,14-15,22,31H,12H2
InChIKeyXSRSUFAJDAXHLP-UHFFFAOYSA-N
MW451.51 g/mol
LogP4.77
Rot. Bonds4

About 4-[4-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carbonyl]-1,3-thiazol-2-yl]benzonitrile

4-[4-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carbonyl]-1,3-thiazol-2-yl]benzonitrile (PubChem CID 24966064) has the molecular formula C25H17N5O2S and a molecular weight of 451.51 g/mol. Its IUPAC name is 4-[4-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carbonyl]-1,3-thiazol-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carbonyl]-1,3-thiazol-2-yl]benzonitrile
PubChem CID24966064
Molecular FormulaC25H17N5O2S
Molecular Weight451.51 g/mol
Exact Mass451.11
IUPAC Name4-[4-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carbonyl]-1,3-thiazol-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2nc(C(=O)N3N=C(c4cccnc4)CC3c3ccccc3O)cs2)cc1
InChIInChI=1S/C25H17N5O2S/c26-13-16-7-9-17(10-8-16)24-28-21(15-33-24)25(32)30-22(19-5-1-2-6-23(19)31)12-20(29-30)18-4-3-11-27-14-18/h1-11,14-15,22,31H,12H2
InChIKeyXSRSUFAJDAXHLP-UHFFFAOYSA-N
XLogP4.77
TPSA102.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.51
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

[3-(2-Hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(4-methyl-2-pyrazin-2-yl-1,3-thiazol-5-yl)methanone
CID 24964658
[3-(2-Hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone
CID 54582154
[3-(2-Hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)methanone
CID 54582155
[3-(2-Hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methanone
CID 54584830
3-Fluoro-4-[5-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carbonyl]thiophen-2-yl]benzonitrile
CID 59463244
[3-(2-Fluoro-6-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(2-pyridin-2-yl-1,3-thiazol-4-yl)methanone
CID 59463269
[3-(2-Fluoro-6-hydroxyphenyl)-1-pyridin-3-yl-3-[(2-pyridin-2-yl-1,3-thiazole-4-carbonyl)amino]propylidene]azanium
CID 143708769
N-[(5-fluoro-2-hydroxyphenyl)-pyridin-2-ylmethyl]-2,5-dimethyl-1,3-thiazole-4-carboxamide
CID 176599307
N-[1-(2-fluoro-6-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-2-pyridin-2-yl-1,3-thiazole-4-carboxamide
CID 143708770
[2-(3-Fluoro-2-pyridinyl)-1,3-thiazol-4-yl]-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]methanone
CID 146086210
2-(3-fluoro-2-pyridinyl)-N-[4-(4-hydroxyphenyl)butan-2-yl]-N-methyl-1,3-thiazole-4-carboxamide
CID 166281043
[3-(2-Hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(2-pyridin-4-yl-1,3-thiazol-4-yl)methanone
CID 24963236

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carbonyl]-1,3-thiazol-2-yl]benzonitrile?
The IUPAC name of 4-[4-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carbonyl]-1,3-thiazol-2-yl]benzonitrile (CID 24966064) is 4-[4-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carbonyl]-1,3-thiazol-2-yl]benzonitrile.
What is the SMILES notation for 4-[4-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carbonyl]-1,3-thiazol-2-yl]benzonitrile?
The canonical SMILES for 4-[4-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carbonyl]-1,3-thiazol-2-yl]benzonitrile is N#Cc1ccc(-c2nc(C(=O)N3N=C(c4cccnc4)CC3c3ccccc3O)cs2)cc1.
What is the InChIKey of 4-[4-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carbonyl]-1,3-thiazol-2-yl]benzonitrile?
The InChIKey is XSRSUFAJDAXHLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17N5O2S/c26-13-16-7-9-17(10-8-16)24-28-21(15-33-24)25(32)30-22(19-5-1-2-6-23(19)31)12-20(29-30)18-4-3-11-27-14-18/h1-11,14-15,22,31H,12H2.
What are the key properties of 4-[4-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carbonyl]-1,3-thiazol-2-yl]benzonitrile?
4-[4-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carbonyl]-1,3-thiazol-2-yl]benzonitrile has a molecular weight of 451.51 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carbonyl]-1,3-thiazol-2-yl]benzonitrile is sourced from PubChem (CID 24966064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).