2-[5-(5-amino-3-pyridinyl)-2-[1-(5-pyridin-2-ylthiophen-2-yl)ethenyl]-3,4-dihydropyrazol-3-yl]phenol

C25H21N5OS — CID 89256918

IUPAC2-[5-(5-amino-3-pyridinyl)-2-[1-(5-pyridin-2-ylthiophen-2-yl)ethenyl]-3,4-dihydropyrazol-3-yl]phenol
SMILESC=C(c1ccc(-c2ccccn2)s1)N1N=C(c2cncc(N)c2)CC1c1ccccc1O
InChIInChI=1S/C25H21N5OS/c1-16(24-9-10-25(32-24)20-7-4-5-11-28-20)30-22(19-6-2-3-8-23(19)31)13-21(29-30)17-12-18(26)15-27-14-17/h2-12,14-15,22,31H,1,13,26H2
InChIKeyISTVSHPRHYYAAP-UHFFFAOYSA-N
MW439.54 g/mol
LogP5.31
Rot. Bonds5

About 2-[5-(5-amino-3-pyridinyl)-2-[1-(5-pyridin-2-ylthiophen-2-yl)ethenyl]-3,4-dihydropyrazol-3-yl]phenol

2-[5-(5-amino-3-pyridinyl)-2-[1-(5-pyridin-2-ylthiophen-2-yl)ethenyl]-3,4-dihydropyrazol-3-yl]phenol (PubChem CID 89256918) has the molecular formula C25H21N5OS and a molecular weight of 439.54 g/mol. Its IUPAC name is 2-[5-(5-amino-3-pyridinyl)-2-[1-(5-pyridin-2-ylthiophen-2-yl)ethenyl]-3,4-dihydropyrazol-3-yl]phenol.

Molecular Properties

Compound Name2-[5-(5-amino-3-pyridinyl)-2-[1-(5-pyridin-2-ylthiophen-2-yl)ethenyl]-3,4-dihydropyrazol-3-yl]phenol
PubChem CID89256918
Molecular FormulaC25H21N5OS
Molecular Weight439.54 g/mol
Exact Mass439.15
IUPAC Name2-[5-(5-amino-3-pyridinyl)-2-[1-(5-pyridin-2-ylthiophen-2-yl)ethenyl]-3,4-dihydropyrazol-3-yl]phenol
SMILESC=C(c1ccc(-c2ccccn2)s1)N1N=C(c2cncc(N)c2)CC1c1ccccc1O
InChIInChI=1S/C25H21N5OS/c1-16(24-9-10-25(32-24)20-7-4-5-11-28-20)30-22(19-6-2-3-8-23(19)31)13-21(29-30)17-12-18(26)15-27-14-17/h2-12,14-15,22,31H,1,13,26H2
InChIKeyISTVSHPRHYYAAP-UHFFFAOYSA-N
XLogP5.31
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.54
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 2-[5-(5-amino-3-pyridinyl)-2-[1-(5-pyridin-2-ylthiophen-2-yl)ethenyl]-3,4-dihydropyrazol-3-yl]phenol?
The IUPAC name of 2-[5-(5-amino-3-pyridinyl)-2-[1-(5-pyridin-2-ylthiophen-2-yl)ethenyl]-3,4-dihydropyrazol-3-yl]phenol (CID 89256918) is 2-[5-(5-amino-3-pyridinyl)-2-[1-(5-pyridin-2-ylthiophen-2-yl)ethenyl]-3,4-dihydropyrazol-3-yl]phenol.
What is the SMILES notation for 2-[5-(5-amino-3-pyridinyl)-2-[1-(5-pyridin-2-ylthiophen-2-yl)ethenyl]-3,4-dihydropyrazol-3-yl]phenol?
The canonical SMILES for 2-[5-(5-amino-3-pyridinyl)-2-[1-(5-pyridin-2-ylthiophen-2-yl)ethenyl]-3,4-dihydropyrazol-3-yl]phenol is C=C(c1ccc(-c2ccccn2)s1)N1N=C(c2cncc(N)c2)CC1c1ccccc1O.
What is the InChIKey of 2-[5-(5-amino-3-pyridinyl)-2-[1-(5-pyridin-2-ylthiophen-2-yl)ethenyl]-3,4-dihydropyrazol-3-yl]phenol?
The InChIKey is ISTVSHPRHYYAAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5OS/c1-16(24-9-10-25(32-24)20-7-4-5-11-28-20)30-22(19-6-2-3-8-23(19)31)13-21(29-30)17-12-18(26)15-27-14-17/h2-12,14-15,22,31H,1,13,26H2.
What are the key properties of 2-[5-(5-amino-3-pyridinyl)-2-[1-(5-pyridin-2-ylthiophen-2-yl)ethenyl]-3,4-dihydropyrazol-3-yl]phenol?
2-[5-(5-amino-3-pyridinyl)-2-[1-(5-pyridin-2-ylthiophen-2-yl)ethenyl]-3,4-dihydropyrazol-3-yl]phenol has a molecular weight of 439.54 g/mol, XLogP of 5.31, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(5-amino-3-pyridinyl)-2-[1-(5-pyridin-2-ylthiophen-2-yl)ethenyl]-3,4-dihydropyrazol-3-yl]phenol is sourced from PubChem (CID 89256918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).