5-(2-methylpropyl)-4-phenylsulfanyl-1,2-dihydropyrazol-3-one

C26H32N4O2S2 — CID 139080533

IUPAC5-(2-methylpropyl)-4-phenylsulfanyl-1,2-dihydropyrazol-3-one
SMILESCC(C)Cc1[nH][nH]c(=O)c1Sc1ccccc1.CC(C)Cc1[nH][nH]c(=O)c1Sc1ccccc1
InChIInChI=1S/2C13H16N2OS/c2*1-9(2)8-11-12(13(16)15-14-11)17-10-6-4-3-5-7-10/h2*3-7,9H,8H2,1-2H3,(H2,14,15,16)
InChIKeyLCOWWTQMCPBIEK-UHFFFAOYSA-N
MW496.70 g/mol
LogP6.11
Rot. Bonds8

About 5-(2-methylpropyl)-4-phenylsulfanyl-1,2-dihydropyrazol-3-one

5-(2-methylpropyl)-4-phenylsulfanyl-1,2-dihydropyrazol-3-one (PubChem CID 139080533) has the molecular formula C26H32N4O2S2 and a molecular weight of 496.70 g/mol. Its IUPAC name is 5-(2-methylpropyl)-4-phenylsulfanyl-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name5-(2-methylpropyl)-4-phenylsulfanyl-1,2-dihydropyrazol-3-one
PubChem CID139080533
Molecular FormulaC26H32N4O2S2
Molecular Weight496.70 g/mol
Exact Mass496.20
IUPAC Name5-(2-methylpropyl)-4-phenylsulfanyl-1,2-dihydropyrazol-3-one
SMILESCC(C)Cc1[nH][nH]c(=O)c1Sc1ccccc1.CC(C)Cc1[nH][nH]c(=O)c1Sc1ccccc1
InChIInChI=1S/2C13H16N2OS/c2*1-9(2)8-11-12(13(16)15-14-11)17-10-6-4-3-5-7-10/h2*3-7,9H,8H2,1-2H3,(H2,14,15,16)
InChIKeyLCOWWTQMCPBIEK-UHFFFAOYSA-N
XLogP6.11
TPSA97.30 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.70
LogP ≤ 56.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-Methyl-4-(phenylthio)-1h-pyrazol-5-ol
CID 129770480
4-(Benzenesulfonyl)-5-(2-methylpropyl)-1,2-dihydropyrazol-3-one
CID 90812411
5-(2-Methylpropyl)-4-phenylsulfanyl-1,2-dihydropyrazol-3-one
CID 124035973
5-Isobutyl-4-phenylsulfonyl-1H-pyrazol-3(2H)-one
CID 139080134
Ethane;5-(phenylsulfanylmethyl)-1,2-dihydropyrazol-3-one
CID 144000464

Frequently Asked Questions

What is the IUPAC name of 5-(2-methylpropyl)-4-phenylsulfanyl-1,2-dihydropyrazol-3-one?
The IUPAC name of 5-(2-methylpropyl)-4-phenylsulfanyl-1,2-dihydropyrazol-3-one (CID 139080533) is 5-(2-methylpropyl)-4-phenylsulfanyl-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 5-(2-methylpropyl)-4-phenylsulfanyl-1,2-dihydropyrazol-3-one?
The canonical SMILES for 5-(2-methylpropyl)-4-phenylsulfanyl-1,2-dihydropyrazol-3-one is CC(C)Cc1[nH][nH]c(=O)c1Sc1ccccc1.CC(C)Cc1[nH][nH]c(=O)c1Sc1ccccc1.
What is the InChIKey of 5-(2-methylpropyl)-4-phenylsulfanyl-1,2-dihydropyrazol-3-one?
The InChIKey is LCOWWTQMCPBIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H16N2OS/c2*1-9(2)8-11-12(13(16)15-14-11)17-10-6-4-3-5-7-10/h2*3-7,9H,8H2,1-2H3,(H2,14,15,16).
What are the key properties of 5-(2-methylpropyl)-4-phenylsulfanyl-1,2-dihydropyrazol-3-one?
5-(2-methylpropyl)-4-phenylsulfanyl-1,2-dihydropyrazol-3-one has a molecular weight of 496.70 g/mol, XLogP of 6.11, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylpropyl)-4-phenylsulfanyl-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 139080533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).