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

C28H21N5O2S — CID 59463388

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 Name: N-[2-(2-cyanophenyl)sulfanylphenyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide
• PubChem CID: 59463388
• Molecular Formula: C28H21N5O2S
• Molecular Weight: 491.58 g/mol
• Exact Mass: 491.14
• IUPAC Name: N-[2-(2-cyanophenyl)sulfanylphenyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide
• SMILES: N#Cc1ccccc1Sc1ccccc1NC(=O)N1N=C(c2cccnc2)CC1c1ccccc1O
• InChI: 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)
• InChIKey: ULAUXKVAJZGLFD-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 101.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.58
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

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).