1-butyl-6-hydroxy-5-[(5R)-5-(4-propan-2-ylphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-2-sulfanylidenepyrimidin-4-one

C20H26N4O2S — CID 136879786

IUPAC1-butyl-6-hydroxy-5-[(5R)-5-(4-propan-2-ylphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-2-sulfanylidenepyrimidin-4-one
SMILESCCCCn1c(O)c(C2=NN[C@@H](c3ccc(C(C)C)cc3)C2)c(=O)[nH]c1=S
InChIInChI=1S/C20H26N4O2S/c1-4-5-10-24-19(26)17(18(25)21-20(24)27)16-11-15(22-23-16)14-8-6-13(7-9-14)12(2)3/h6-9,12,15,22,26H,4-5,10-11H2,1-3H3,(H,21,25,27)/t15-/m1/s1
InChIKeyWCOWAGZDILCYPX-OAHLLOKOSA-N
MW386.52 g/mol
LogP3.97
Rot. Bonds6

About 1-butyl-6-hydroxy-5-[(5R)-5-(4-propan-2-ylphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-2-sulfanylidenepyrimidin-4-one

1-butyl-6-hydroxy-5-[(5R)-5-(4-propan-2-ylphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-2-sulfanylidenepyrimidin-4-one (PubChem CID 136879786) has the molecular formula C20H26N4O2S and a molecular weight of 386.52 g/mol. Its IUPAC name is 1-butyl-6-hydroxy-5-[(5R)-5-(4-propan-2-ylphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-butyl-6-hydroxy-5-[(5R)-5-(4-propan-2-ylphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-2-sulfanylidenepyrimidin-4-one
PubChem CID136879786
Molecular FormulaC20H26N4O2S
Molecular Weight386.52 g/mol
Exact Mass386.18
IUPAC Name1-butyl-6-hydroxy-5-[(5R)-5-(4-propan-2-ylphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-2-sulfanylidenepyrimidin-4-one
SMILESCCCCn1c(O)c(C2=NN[C@@H](c3ccc(C(C)C)cc3)C2)c(=O)[nH]c1=S
InChIInChI=1S/C20H26N4O2S/c1-4-5-10-24-19(26)17(18(25)21-20(24)27)16-11-15(22-23-16)14-8-6-13(7-9-14)12(2)3/h6-9,12,15,22,26H,4-5,10-11H2,1-3H3,(H,21,25,27)/t15-/m1/s1
InChIKeyWCOWAGZDILCYPX-OAHLLOKOSA-N
XLogP3.97
TPSA82.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 1-butyl-6-hydroxy-5-[(5R)-5-(4-propan-2-ylphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-butyl-6-hydroxy-5-[(5R)-5-(4-propan-2-ylphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-2-sulfanylidenepyrimidin-4-one (CID 136879786) is 1-butyl-6-hydroxy-5-[(5R)-5-(4-propan-2-ylphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-butyl-6-hydroxy-5-[(5R)-5-(4-propan-2-ylphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-butyl-6-hydroxy-5-[(5R)-5-(4-propan-2-ylphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-2-sulfanylidenepyrimidin-4-one is CCCCn1c(O)c(C2=NN[C@@H](c3ccc(C(C)C)cc3)C2)c(=O)[nH]c1=S.
What is the InChIKey of 1-butyl-6-hydroxy-5-[(5R)-5-(4-propan-2-ylphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-2-sulfanylidenepyrimidin-4-one?
The InChIKey is WCOWAGZDILCYPX-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H26N4O2S/c1-4-5-10-24-19(26)17(18(25)21-20(24)27)16-11-15(22-23-16)14-8-6-13(7-9-14)12(2)3/h6-9,12,15,22,26H,4-5,10-11H2,1-3H3,(H,21,25,27)/t15-/m1/s1.
What are the key properties of 1-butyl-6-hydroxy-5-[(5R)-5-(4-propan-2-ylphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-2-sulfanylidenepyrimidin-4-one?
1-butyl-6-hydroxy-5-[(5R)-5-(4-propan-2-ylphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-2-sulfanylidenepyrimidin-4-one has a molecular weight of 386.52 g/mol, XLogP of 3.97, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-6-hydroxy-5-[(5R)-5-(4-propan-2-ylphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 136879786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).