5-[(R)-(3-hydroxy-5-methyl-1H-pyrazol-2-ium-4-yl)-phenylmethyl]-4-oxo-2-sulfanylidene-1H-pyrimidin-6-olate

C15H14N4O3S — CID 127036154

IUPAC5-[(R)-(3-hydroxy-5-methyl-1H-pyrazol-2-ium-4-yl)-phenylmethyl]-4-oxo-2-sulfanylidene-1H-pyrimidin-6-olate
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
LogP0.84
Rot. Bonds3

About 5-[(R)-(3-hydroxy-5-methyl-1H-pyrazol-2-ium-4-yl)-phenylmethyl]-4-oxo-2-sulfanylidene-1H-pyrimidin-6-olate

5-[(R)-(3-hydroxy-5-methyl-1H-pyrazol-2-ium-4-yl)-phenylmethyl]-4-oxo-2-sulfanylidene-1H-pyrimidin-6-olate (PubChem CID 127036154) has the molecular formula C15H14N4O3S and a molecular weight of 330.37 g/mol. Its IUPAC name is 5-[(R)-(3-hydroxy-5-methyl-1H-pyrazol-2-ium-4-yl)-phenylmethyl]-4-oxo-2-sulfanylidene-1H-pyrimidin-6-olate.

Molecular Properties

Compound Name5-[(R)-(3-hydroxy-5-methyl-1H-pyrazol-2-ium-4-yl)-phenylmethyl]-4-oxo-2-sulfanylidene-1H-pyrimidin-6-olate
PubChem CID127036154
Molecular FormulaC15H14N4O3S
Molecular Weight330.37 g/mol
Exact Mass330.08
IUPAC Name5-[(R)-(3-hydroxy-5-methyl-1H-pyrazol-2-ium-4-yl)-phenylmethyl]-4-oxo-2-sulfanylidene-1H-pyrimidin-6-olate
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
XLogP0.84
TPSA121.87 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 50.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(R)-(3-hydroxy-5-methyl-1H-pyrazol-2-ium-4-yl)-phenylmethyl]-4-oxo-2-sulfanylidene-1H-pyrimidin-6-olate?
The IUPAC name of 5-[(R)-(3-hydroxy-5-methyl-1H-pyrazol-2-ium-4-yl)-phenylmethyl]-4-oxo-2-sulfanylidene-1H-pyrimidin-6-olate (CID 127036154) is 5-[(R)-(3-hydroxy-5-methyl-1H-pyrazol-2-ium-4-yl)-phenylmethyl]-4-oxo-2-sulfanylidene-1H-pyrimidin-6-olate.
What is the SMILES notation for 5-[(R)-(3-hydroxy-5-methyl-1H-pyrazol-2-ium-4-yl)-phenylmethyl]-4-oxo-2-sulfanylidene-1H-pyrimidin-6-olate?
The canonical SMILES for 5-[(R)-(3-hydroxy-5-methyl-1H-pyrazol-2-ium-4-yl)-phenylmethyl]-4-oxo-2-sulfanylidene-1H-pyrimidin-6-olate is Cc1[nH][nH+]c(O)c1[C@@H](c1ccccc1)c1c([O-])[nH]c(=S)[nH]c1=O.
What is the InChIKey of 5-[(R)-(3-hydroxy-5-methyl-1H-pyrazol-2-ium-4-yl)-phenylmethyl]-4-oxo-2-sulfanylidene-1H-pyrimidin-6-olate?
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 5-[(R)-(3-hydroxy-5-methyl-1H-pyrazol-2-ium-4-yl)-phenylmethyl]-4-oxo-2-sulfanylidene-1H-pyrimidin-6-olate?
5-[(R)-(3-hydroxy-5-methyl-1H-pyrazol-2-ium-4-yl)-phenylmethyl]-4-oxo-2-sulfanylidene-1H-pyrimidin-6-olate has a molecular weight of 330.37 g/mol, XLogP of 0.84, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(R)-(3-hydroxy-5-methyl-1H-pyrazol-2-ium-4-yl)-phenylmethyl]-4-oxo-2-sulfanylidene-1H-pyrimidin-6-olate is sourced from PubChem (CID 127036154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).