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'}

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Related Compounds

CID 3117072
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CID 127035112
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CID 127036332
CID 127036332
CID 51042379
CID 51042379
CID 127035114
CID 127035114
CID 127035116
CID 127035116
CID 127036089
CID 127036089
CID 127036157
CID 127036157
CID 127036676
CID 127036676
CID 129857220
CID 129857220
CID 2922078
CID 2922078
CID 129857112
CID 129857112

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).