5-cyclopropyl-4-[2,4-dichloro-3-(cyclopropylmethylsulfanyl)benzoyl]-2-methyl-1H-pyrazol-3-one

C18H18Cl2N2O2S — CID 59862092

IUPAC5-cyclopropyl-4-[2,4-dichloro-3-(cyclopropylmethylsulfanyl)benzoyl]-2-methyl-1H-pyrazol-3-one
SMILESCn1[nH]c(C2CC2)c(C(=O)c2ccc(Cl)c(SCC3CC3)c2Cl)c1=O
InChIInChI=1S/C18H18Cl2N2O2S/c1-22-18(24)13(15(21-22)10-4-5-10)16(23)11-6-7-12(19)17(14(11)20)25-8-9-2-3-9/h6-7,9-10,21H,2-5,8H2,1H3
InChIKeyZLGIZXOBAGLOFQ-UHFFFAOYSA-N
MW397.33 g/mol
LogP4.63
Rot. Bonds6

About 5-cyclopropyl-4-[2,4-dichloro-3-(cyclopropylmethylsulfanyl)benzoyl]-2-methyl-1H-pyrazol-3-one

5-cyclopropyl-4-[2,4-dichloro-3-(cyclopropylmethylsulfanyl)benzoyl]-2-methyl-1H-pyrazol-3-one (PubChem CID 59862092) has the molecular formula C18H18Cl2N2O2S and a molecular weight of 397.33 g/mol. Its IUPAC name is 5-cyclopropyl-4-[2,4-dichloro-3-(cyclopropylmethylsulfanyl)benzoyl]-2-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-cyclopropyl-4-[2,4-dichloro-3-(cyclopropylmethylsulfanyl)benzoyl]-2-methyl-1H-pyrazol-3-one
PubChem CID59862092
Molecular FormulaC18H18Cl2N2O2S
Molecular Weight397.33 g/mol
Exact Mass396.05
IUPAC Name5-cyclopropyl-4-[2,4-dichloro-3-(cyclopropylmethylsulfanyl)benzoyl]-2-methyl-1H-pyrazol-3-one
SMILESCn1[nH]c(C2CC2)c(C(=O)c2ccc(Cl)c(SCC3CC3)c2Cl)c1=O
InChIInChI=1S/C18H18Cl2N2O2S/c1-22-18(24)13(15(21-22)10-4-5-10)16(23)11-6-7-12(19)17(14(11)20)25-8-9-2-3-9/h6-7,9-10,21H,2-5,8H2,1H3
InChIKeyZLGIZXOBAGLOFQ-UHFFFAOYSA-N
XLogP4.63
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.33
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-4-[2,4-dichloro-3-(cyclopropylmethylsulfanyl)benzoyl]-2-methyl-1H-pyrazol-3-one?
The IUPAC name of 5-cyclopropyl-4-[2,4-dichloro-3-(cyclopropylmethylsulfanyl)benzoyl]-2-methyl-1H-pyrazol-3-one (CID 59862092) is 5-cyclopropyl-4-[2,4-dichloro-3-(cyclopropylmethylsulfanyl)benzoyl]-2-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 5-cyclopropyl-4-[2,4-dichloro-3-(cyclopropylmethylsulfanyl)benzoyl]-2-methyl-1H-pyrazol-3-one?
The canonical SMILES for 5-cyclopropyl-4-[2,4-dichloro-3-(cyclopropylmethylsulfanyl)benzoyl]-2-methyl-1H-pyrazol-3-one is Cn1[nH]c(C2CC2)c(C(=O)c2ccc(Cl)c(SCC3CC3)c2Cl)c1=O.
What is the InChIKey of 5-cyclopropyl-4-[2,4-dichloro-3-(cyclopropylmethylsulfanyl)benzoyl]-2-methyl-1H-pyrazol-3-one?
The InChIKey is ZLGIZXOBAGLOFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N2O2S/c1-22-18(24)13(15(21-22)10-4-5-10)16(23)11-6-7-12(19)17(14(11)20)25-8-9-2-3-9/h6-7,9-10,21H,2-5,8H2,1H3.
What are the key properties of 5-cyclopropyl-4-[2,4-dichloro-3-(cyclopropylmethylsulfanyl)benzoyl]-2-methyl-1H-pyrazol-3-one?
5-cyclopropyl-4-[2,4-dichloro-3-(cyclopropylmethylsulfanyl)benzoyl]-2-methyl-1H-pyrazol-3-one has a molecular weight of 397.33 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-4-[2,4-dichloro-3-(cyclopropylmethylsulfanyl)benzoyl]-2-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 59862092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).