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

C25H20N4O3S — CID 54586652

IUPAC[5-[5-(hydroxymethyl)-3-pyridinyl]-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone
SMILESO=C(c1ccc(-c2ccccn2)s1)N1N=C(c2cncc(CO)c2)CC1c1ccccc1O
InChIInChI=1S/C25H20N4O3S/c30-15-16-11-17(14-26-13-16)20-12-21(18-5-1-2-7-22(18)31)29(28-20)25(32)24-9-8-23(33-24)19-6-3-4-10-27-19/h1-11,13-14,21,30-31H,12,15H2
InChIKeyWJVURUQSUUCLDV-UHFFFAOYSA-N
MW456.53 g/mol
LogP4.39
Rot. Bonds5

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

[5-[5-(hydroxymethyl)-3-pyridinyl]-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone (PubChem CID 54586652) has the molecular formula C25H20N4O3S and a molecular weight of 456.53 g/mol. Its IUPAC name is [5-[5-(hydroxymethyl)-3-pyridinyl]-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[5-[5-(hydroxymethyl)-3-pyridinyl]-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone
PubChem CID54586652
Molecular FormulaC25H20N4O3S
Molecular Weight456.53 g/mol
Exact Mass456.13
IUPAC Name[5-[5-(hydroxymethyl)-3-pyridinyl]-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone
SMILESO=C(c1ccc(-c2ccccn2)s1)N1N=C(c2cncc(CO)c2)CC1c1ccccc1O
InChIInChI=1S/C25H20N4O3S/c30-15-16-11-17(14-26-13-16)20-12-21(18-5-1-2-7-22(18)31)29(28-20)25(32)24-9-8-23(33-24)19-6-3-4-10-27-19/h1-11,13-14,21,30-31H,12,15H2
InChIKeyWJVURUQSUUCLDV-UHFFFAOYSA-N
XLogP4.39
TPSA98.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.53
LogP ≤ 54.39
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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Related Compounds

[5-[2-(aminomethyl)phenyl]thiophen-2-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone
CID 54584831
[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-[5-(2-methylphenyl)thiophen-2-yl]methanone
CID 24968217
[5-[3-(aminomethyl)-4-pyridinyl]thiophen-2-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone
CID 59463133
[5-[2-[2-(dimethylamino)ethoxymethyl]phenyl]thiophen-2-yl]-[3-(2-fluoro-6-hydroxyphenyl)-5-[5-(hydroxymethyl)-3-pyridinyl]-3,4-dihydropyrazol-2-yl]methanone
CID 59463227
[5-[4-(1-amino-2-methylpropan-2-yl)phenyl]thiophen-2-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone
CID 59463088
(2-bromo-2,3-dihydrothiophen-5-yl)-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone
CID 89256949
1-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 2975411
[(3R)-3-(2-hydroxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone
CID 7172770
[4-fluoro-3-(trifluoromethyl)phenyl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone
CID 54580078
[3-(2-fluorophenyl)-5-pyridin-2-yl-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone
CID 11824164
[5-[2-(aminomethyl)phenyl]thiophen-2-yl]-[3-(2-hydroxyphenyl)-5-pyrazin-2-yl-3,4-dihydropyrazol-2-yl]methanone;tert-butyl N-[[2-[5-[3-(2-hydroxyphenyl)-5-pyrazin-2-yl-3,4-dihydropyrazole-2-carbonyl]thiophen-2-yl]phenyl]methyl]carbamate;5-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thiophene-2-carboxylic acid;2-(3-pyrazin-2-yl-4,5-dihydro-1H-pyrazol-5-yl)phenol;hydrochloride
CID 157301546
methane;2-pyridin-3-yl-1-[4-(5-pyridin-2-ylthiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 158873719

Frequently Asked Questions

What is the IUPAC name of [5-[5-(hydroxymethyl)-3-pyridinyl]-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone?
The IUPAC name of [5-[5-(hydroxymethyl)-3-pyridinyl]-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone (CID 54586652) is [5-[5-(hydroxymethyl)-3-pyridinyl]-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone.
What is the SMILES notation for [5-[5-(hydroxymethyl)-3-pyridinyl]-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone?
The canonical SMILES for [5-[5-(hydroxymethyl)-3-pyridinyl]-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone is O=C(c1ccc(-c2ccccn2)s1)N1N=C(c2cncc(CO)c2)CC1c1ccccc1O.
What is the InChIKey of [5-[5-(hydroxymethyl)-3-pyridinyl]-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone?
The InChIKey is WJVURUQSUUCLDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O3S/c30-15-16-11-17(14-26-13-16)20-12-21(18-5-1-2-7-22(18)31)29(28-20)25(32)24-9-8-23(33-24)19-6-3-4-10-27-19/h1-11,13-14,21,30-31H,12,15H2.
What are the key properties of [5-[5-(hydroxymethyl)-3-pyridinyl]-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone?
[5-[5-(hydroxymethyl)-3-pyridinyl]-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone has a molecular weight of 456.53 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[5-(hydroxymethyl)-3-pyridinyl]-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone is sourced from PubChem (CID 54586652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).