N-[2-(2-cyanophenyl)sulfanylphenyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide

C28H21N5O2S — CID 59463388

IUPACN-[2-(2-cyanophenyl)sulfanylphenyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide
SMILESN#Cc1ccccc1Sc1ccccc1NC(=O)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIInChI=1S/C28H21N5O2S/c29-17-19-8-1-5-13-26(19)36-27-14-6-3-11-22(27)31-28(35)33-24(21-10-2-4-12-25(21)34)16-23(32-33)20-9-7-15-30-18-20/h1-15,18,24,34H,16H2,(H,31,35)
InChIKeyULAUXKVAJZGLFD-UHFFFAOYSA-N
MW491.58 g/mol
LogP6.19
Rot. Bonds5

About N-[2-(2-cyanophenyl)sulfanylphenyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide

N-[2-(2-cyanophenyl)sulfanylphenyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide (PubChem CID 59463388) has the molecular formula C28H21N5O2S and a molecular weight of 491.58 g/mol. Its IUPAC name is N-[2-(2-cyanophenyl)sulfanylphenyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(2-cyanophenyl)sulfanylphenyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide
PubChem CID59463388
Molecular FormulaC28H21N5O2S
Molecular Weight491.58 g/mol
Exact Mass491.14
IUPAC NameN-[2-(2-cyanophenyl)sulfanylphenyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide
SMILESN#Cc1ccccc1Sc1ccccc1NC(=O)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIInChI=1S/C28H21N5O2S/c29-17-19-8-1-5-13-26(19)36-27-14-6-3-11-22(27)31-28(35)33-24(21-10-2-4-12-25(21)34)16-23(32-33)20-9-7-15-30-18-20/h1-15,18,24,34H,16H2,(H,31,35)
InChIKeyULAUXKVAJZGLFD-UHFFFAOYSA-N
XLogP6.19
TPSA101.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.58
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[2-(2-cyanophenyl)sulfanylphenyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-cyanophenyl)sulfanylphenyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide?
The IUPAC name of N-[2-(2-cyanophenyl)sulfanylphenyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide (CID 59463388) is N-[2-(2-cyanophenyl)sulfanylphenyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide.
What is the SMILES notation for N-[2-(2-cyanophenyl)sulfanylphenyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide?
The canonical SMILES for N-[2-(2-cyanophenyl)sulfanylphenyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide is N#Cc1ccccc1Sc1ccccc1NC(=O)N1N=C(c2cccnc2)CC1c1ccccc1O.
What is the InChIKey of N-[2-(2-cyanophenyl)sulfanylphenyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide?
The InChIKey is ULAUXKVAJZGLFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N5O2S/c29-17-19-8-1-5-13-26(19)36-27-14-6-3-11-22(27)31-28(35)33-24(21-10-2-4-12-25(21)34)16-23(32-33)20-9-7-15-30-18-20/h1-15,18,24,34H,16H2,(H,31,35).
What are the key properties of N-[2-(2-cyanophenyl)sulfanylphenyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide?
N-[2-(2-cyanophenyl)sulfanylphenyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 491.58 g/mol, XLogP of 6.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-cyanophenyl)sulfanylphenyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 59463388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).