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

C18H22N4O3S — CID 136887998

IUPAC1-butyl-6-hydroxy-5-[(5S)-5-(2-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-2-sulfanylidenepyrimidin-4-one
SMILESCCCCn1c(O)c(C2=NN[C@H](c3ccccc3OC)C2)c(=O)[nH]c1=S
InChIInChI=1S/C18H22N4O3S/c1-3-4-9-22-17(24)15(16(23)19-18(22)26)13-10-12(20-21-13)11-7-5-6-8-14(11)25-2/h5-8,12,20,24H,3-4,9-10H2,1-2H3,(H,19,23,26)/t12-/m0/s1
InChIKeyZVIFHKWVPBWHKK-LBPRGKRZSA-N
MW374.47 g/mol
LogP2.86
Rot. Bonds6

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

1-butyl-6-hydroxy-5-[(5S)-5-(2-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-2-sulfanylidenepyrimidin-4-one (PubChem CID 136887998) has the molecular formula C18H22N4O3S and a molecular weight of 374.47 g/mol. Its IUPAC name is 1-butyl-6-hydroxy-5-[(5S)-5-(2-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-butyl-6-hydroxy-5-[(5S)-5-(2-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-2-sulfanylidenepyrimidin-4-one
PubChem CID136887998
Molecular FormulaC18H22N4O3S
Molecular Weight374.47 g/mol
Exact Mass374.14
IUPAC Name1-butyl-6-hydroxy-5-[(5S)-5-(2-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-2-sulfanylidenepyrimidin-4-one
SMILESCCCCn1c(O)c(C2=NN[C@H](c3ccccc3OC)C2)c(=O)[nH]c1=S
InChIInChI=1S/C18H22N4O3S/c1-3-4-9-22-17(24)15(16(23)19-18(22)26)13-10-12(20-21-13)11-7-5-6-8-14(11)25-2/h5-8,12,20,24H,3-4,9-10H2,1-2H3,(H,19,23,26)/t12-/m0/s1
InChIKeyZVIFHKWVPBWHKK-LBPRGKRZSA-N
XLogP2.86
TPSA91.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-5-[5-(2,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 135896645
1-butyl-6-hydroxy-2-sulfanylidene-5-[(5S)-5-(2,3,4-trimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidin-4-one
CID 136887988
1-butyl-5-[(5R)-5-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 135880712
1-butyl-6-hydroxy-5-[(5R)-5-(3-hydroxy-4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-2-sulfanylidenepyrimidin-4-one
CID 136887995
1-butyl-6-hydroxy-5-[(5R)-5-(4-propan-2-ylphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-2-sulfanylidenepyrimidin-4-one
CID 136879786
1-butyl-6-hydroxy-5-(5-phenyl-4,5-dihydro-1H-pyrazol-3-yl)pyrimidine-2,4-dione
CID 135969950
5-[5-(2-ethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-1-(2-phenylethyl)pyrimidine-2,4-dione
CID 135970006
6-hydroxy-5-[(5R)-5-(2-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-1,3-dimethylpyrimidine-2,4-dione
CID 136804405
1-butyl-5-[2-(2-ethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 135896787
5-[2-acetyl-3-(2-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-butyl-6-hydroxypyrimidine-2,4-dione
CID 135970125
5-[(5S)-5-(2,5-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-1-(2-phenylethyl)pyrimidine-2,4-dione
CID 136804550
5-[(3S)-2-acetyl-3-(2,3,4-trimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-butyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 136888008

Frequently Asked Questions

What is the IUPAC name of 1-butyl-6-hydroxy-5-[(5S)-5-(2-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-butyl-6-hydroxy-5-[(5S)-5-(2-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-2-sulfanylidenepyrimidin-4-one (CID 136887998) is 1-butyl-6-hydroxy-5-[(5S)-5-(2-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-butyl-6-hydroxy-5-[(5S)-5-(2-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-butyl-6-hydroxy-5-[(5S)-5-(2-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-2-sulfanylidenepyrimidin-4-one is CCCCn1c(O)c(C2=NN[C@H](c3ccccc3OC)C2)c(=O)[nH]c1=S.
What is the InChIKey of 1-butyl-6-hydroxy-5-[(5S)-5-(2-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-2-sulfanylidenepyrimidin-4-one?
The InChIKey is ZVIFHKWVPBWHKK-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H22N4O3S/c1-3-4-9-22-17(24)15(16(23)19-18(22)26)13-10-12(20-21-13)11-7-5-6-8-14(11)25-2/h5-8,12,20,24H,3-4,9-10H2,1-2H3,(H,19,23,26)/t12-/m0/s1.
What are the key properties of 1-butyl-6-hydroxy-5-[(5S)-5-(2-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-2-sulfanylidenepyrimidin-4-one?
1-butyl-6-hydroxy-5-[(5S)-5-(2-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-2-sulfanylidenepyrimidin-4-one has a molecular weight of 374.47 g/mol, XLogP of 2.86, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-6-hydroxy-5-[(5S)-5-(2-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 136887998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).