6-hydroxy-5-[(R)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-phenylmethyl]-2-sulfanylidene-1H-pyrimidin-4-one

C15H14N4O3S — CID 127036155

IUPAC6-hydroxy-5-[(R)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-phenylmethyl]-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCc1[nH][nH]c(=O)c1[C@@H](c1ccccc1)c1c(O)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C15H14N4O3S/c1-7-9(14(22)19-18-7)10(8-5-3-2-4-6-8)11-12(20)16-15(23)17-13(11)21/h2-6,10H,1H3,(H2,18,19,22)(H3,16,17,20,21,23)/t10-/m1/s1
InChIKeyXIESOQOVNVGHBY-SNVBAGLBSA-N
MW330.37 g/mol
LogP1.64
Rot. Bonds3

About 6-hydroxy-5-[(R)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-phenylmethyl]-2-sulfanylidene-1H-pyrimidin-4-one

6-hydroxy-5-[(R)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-phenylmethyl]-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 127036155) has the molecular formula C15H14N4O3S and a molecular weight of 330.37 g/mol. Its IUPAC name is 6-hydroxy-5-[(R)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-phenylmethyl]-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name6-hydroxy-5-[(R)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-phenylmethyl]-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID127036155
Molecular FormulaC15H14N4O3S
Molecular Weight330.37 g/mol
Exact Mass330.08
IUPAC Name6-hydroxy-5-[(R)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-phenylmethyl]-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCc1[nH][nH]c(=O)c1[C@@H](c1ccccc1)c1c(O)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C15H14N4O3S/c1-7-9(14(22)19-18-7)10(8-5-3-2-4-6-8)11-12(20)16-15(23)17-13(11)21/h2-6,10H,1H3,(H2,18,19,22)(H3,16,17,20,21,23)/t10-/m1/s1
InChIKeyXIESOQOVNVGHBY-SNVBAGLBSA-N
XLogP1.64
TPSA117.53 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 51.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 6-hydroxy-5-[(R)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-phenylmethyl]-2-sulfanylidene-1H-pyrimidin-4-one 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 6-hydroxy-5-[(R)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-phenylmethyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 6-hydroxy-5-[(R)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-phenylmethyl]-2-sulfanylidene-1H-pyrimidin-4-one (CID 127036155) is 6-hydroxy-5-[(R)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-phenylmethyl]-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 6-hydroxy-5-[(R)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-phenylmethyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 6-hydroxy-5-[(R)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-phenylmethyl]-2-sulfanylidene-1H-pyrimidin-4-one is Cc1[nH][nH]c(=O)c1[C@@H](c1ccccc1)c1c(O)[nH]c(=S)[nH]c1=O.
What is the InChIKey of 6-hydroxy-5-[(R)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-phenylmethyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is XIESOQOVNVGHBY-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H14N4O3S/c1-7-9(14(22)19-18-7)10(8-5-3-2-4-6-8)11-12(20)16-15(23)17-13(11)21/h2-6,10H,1H3,(H2,18,19,22)(H3,16,17,20,21,23)/t10-/m1/s1.
What are the key properties of 6-hydroxy-5-[(R)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-phenylmethyl]-2-sulfanylidene-1H-pyrimidin-4-one?
6-hydroxy-5-[(R)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-phenylmethyl]-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 330.37 g/mol, XLogP of 1.64, 3 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-[(R)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-phenylmethyl]-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 127036155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).