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

C18H22N4O4S — CID 136887995

IUPAC1-butyl-6-hydroxy-5-[(5R)-5-(3-hydroxy-4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-2-sulfanylidenepyrimidin-4-one
SMILESCCCCn1c(O)c(C2=NN[C@@H](c3ccc(OC)c(O)c3)C2)c(=O)[nH]c1=S
InChIInChI=1S/C18H22N4O4S/c1-3-4-7-22-17(25)15(16(24)19-18(22)27)12-9-11(20-21-12)10-5-6-14(26-2)13(23)8-10/h5-6,8,11,20,23,25H,3-4,7,9H2,1-2H3,(H,19,24,27)/t11-/m1/s1
InChIKeyGHTWBGOISPVFBU-LLVKDONJSA-N
MW390.47 g/mol
LogP2.56
Rot. Bonds6

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

1-butyl-6-hydroxy-5-[(5R)-5-(3-hydroxy-4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-2-sulfanylidenepyrimidin-4-one (PubChem CID 136887995) has the molecular formula C18H22N4O4S and a molecular weight of 390.47 g/mol. Its IUPAC name is 1-butyl-6-hydroxy-5-[(5R)-5-(3-hydroxy-4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-butyl-6-hydroxy-5-[(5R)-5-(3-hydroxy-4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-2-sulfanylidenepyrimidin-4-one
PubChem CID136887995
Molecular FormulaC18H22N4O4S
Molecular Weight390.47 g/mol
Exact Mass390.14
IUPAC Name1-butyl-6-hydroxy-5-[(5R)-5-(3-hydroxy-4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-2-sulfanylidenepyrimidin-4-one
SMILESCCCCn1c(O)c(C2=NN[C@@H](c3ccc(OC)c(O)c3)C2)c(=O)[nH]c1=S
InChIInChI=1S/C18H22N4O4S/c1-3-4-7-22-17(25)15(16(24)19-18(22)27)12-9-11(20-21-12)10-5-6-14(26-2)13(23)8-10/h5-6,8,11,20,23,25H,3-4,7,9H2,1-2H3,(H,19,24,27)/t11-/m1/s1
InChIKeyGHTWBGOISPVFBU-LLVKDONJSA-N
XLogP2.56
TPSA111.87 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 52.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-(3-hydroxy-4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-butyl-6-hydroxy-5-[(5R)-5-(3-hydroxy-4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-2-sulfanylidenepyrimidin-4-one (CID 136887995) is 1-butyl-6-hydroxy-5-[(5R)-5-(3-hydroxy-4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-butyl-6-hydroxy-5-[(5R)-5-(3-hydroxy-4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-butyl-6-hydroxy-5-[(5R)-5-(3-hydroxy-4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-2-sulfanylidenepyrimidin-4-one is CCCCn1c(O)c(C2=NN[C@@H](c3ccc(OC)c(O)c3)C2)c(=O)[nH]c1=S.
What is the InChIKey of 1-butyl-6-hydroxy-5-[(5R)-5-(3-hydroxy-4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-2-sulfanylidenepyrimidin-4-one?
The InChIKey is GHTWBGOISPVFBU-LLVKDONJSA-N. The full InChI is InChI=1S/C18H22N4O4S/c1-3-4-7-22-17(25)15(16(24)19-18(22)27)12-9-11(20-21-12)10-5-6-14(26-2)13(23)8-10/h5-6,8,11,20,23,25H,3-4,7,9H2,1-2H3,(H,19,24,27)/t11-/m1/s1.
What are the key properties of 1-butyl-6-hydroxy-5-[(5R)-5-(3-hydroxy-4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-2-sulfanylidenepyrimidin-4-one?
1-butyl-6-hydroxy-5-[(5R)-5-(3-hydroxy-4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-2-sulfanylidenepyrimidin-4-one has a molecular weight of 390.47 g/mol, XLogP of 2.56, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-6-hydroxy-5-[(5R)-5-(3-hydroxy-4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 136887995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).