5-[(2,4-dichloro-5-methylphenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one

C11H10Cl2N2OS — CID 34363639

IUPAC5-[(2,4-dichloro-5-methylphenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one
SMILESCc1cc(SCc2cc(=O)[nH][nH]2)c(Cl)cc1Cl
InChIInChI=1S/C11H10Cl2N2OS/c1-6-2-10(9(13)4-8(6)12)17-5-7-3-11(16)15-14-7/h2-4H,5H2,1H3,(H2,14,15,16)
InChIKeyFOWFHADQRPRSBA-UHFFFAOYSA-N
MW289.19 g/mol
LogP3.61
Rot. Bonds3

About 5-[(2,4-dichloro-5-methylphenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one

5-[(2,4-dichloro-5-methylphenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one (PubChem CID 34363639) has the molecular formula C11H10Cl2N2OS and a molecular weight of 289.19 g/mol. Its IUPAC name is 5-[(2,4-dichloro-5-methylphenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name5-[(2,4-dichloro-5-methylphenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one
PubChem CID34363639
Molecular FormulaC11H10Cl2N2OS
Molecular Weight289.19 g/mol
Exact Mass287.99
IUPAC Name5-[(2,4-dichloro-5-methylphenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one
SMILESCc1cc(SCc2cc(=O)[nH][nH]2)c(Cl)cc1Cl
InChIInChI=1S/C11H10Cl2N2OS/c1-6-2-10(9(13)4-8(6)12)17-5-7-3-11(16)15-14-7/h2-4H,5H2,1H3,(H2,14,15,16)
InChIKeyFOWFHADQRPRSBA-UHFFFAOYSA-N
XLogP3.61
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.19
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,4-dichloro-5-methylphenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one?
The IUPAC name of 5-[(2,4-dichloro-5-methylphenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one (CID 34363639) is 5-[(2,4-dichloro-5-methylphenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 5-[(2,4-dichloro-5-methylphenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one?
The canonical SMILES for 5-[(2,4-dichloro-5-methylphenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one is Cc1cc(SCc2cc(=O)[nH][nH]2)c(Cl)cc1Cl.
What is the InChIKey of 5-[(2,4-dichloro-5-methylphenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one?
The InChIKey is FOWFHADQRPRSBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2N2OS/c1-6-2-10(9(13)4-8(6)12)17-5-7-3-11(16)15-14-7/h2-4H,5H2,1H3,(H2,14,15,16).
What are the key properties of 5-[(2,4-dichloro-5-methylphenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one?
5-[(2,4-dichloro-5-methylphenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one has a molecular weight of 289.19 g/mol, XLogP of 3.61, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,4-dichloro-5-methylphenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 34363639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).