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

C11H12N2O2S — CID 53318735

IUPAC5-[(4-methoxyphenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one
SMILESCOc1ccc(SCc2cc(=O)[nH][nH]2)cc1
InChIInChI=1S/C11H12N2O2S/c1-15-9-2-4-10(5-3-9)16-7-8-6-11(14)13-12-8/h2-6H,7H2,1H3,(H2,12,13,14)
InChIKeyMHQQTIGOKHTQLR-UHFFFAOYSA-N
MW236.30 g/mol
LogP2.00
Rot. Bonds4

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

5-[(4-methoxyphenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one (PubChem CID 53318735) has the molecular formula C11H12N2O2S and a molecular weight of 236.30 g/mol. Its IUPAC name is 5-[(4-methoxyphenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name5-[(4-methoxyphenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one
PubChem CID53318735
Molecular FormulaC11H12N2O2S
Molecular Weight236.30 g/mol
Exact Mass236.06
IUPAC Name5-[(4-methoxyphenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one
SMILESCOc1ccc(SCc2cc(=O)[nH][nH]2)cc1
InChIInChI=1S/C11H12N2O2S/c1-15-9-2-4-10(5-3-9)16-7-8-6-11(14)13-12-8/h2-6H,7H2,1H3,(H2,12,13,14)
InChIKeyMHQQTIGOKHTQLR-UHFFFAOYSA-N
XLogP2.00
TPSA57.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-methoxyphenyl)sulfanylmethyl]-1,3-dioxol-2-one
CID 21289554
[4-[(4-methoxyphenyl)sulfanylmethyl]phenyl]-methylideneoxidanium
CID 91412865
6-[(4-hydroxyphenyl)sulfanylmethyl]-1H-pyrimidine-2,4-dione
CID 21048644
ethane;4-[(4-methoxyphenyl)methylsulfanyl]-1H-pyridazin-6-one;propane
CID 172614423
2-bromo-1-methoxy-4-[(4-methoxyphenyl)sulfanylmethyl]benzene
CID 60673191
4-[(4-methoxyphenyl)sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 29317962
3-[(4-methoxyphenyl)sulfanylmethyl]benzamide
CID 47172855
4-bromo-2-chloro-1-[(4-methoxyphenyl)sulfanylmethyl]benzene
CID 113471420
1-bromo-4-methoxy-2-[(4-methylsulfonylphenyl)sulfanylmethyl]benzene
CID 65326390
5-[(4-methoxyphenyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid
CID 43416939
4-(4-methoxyphenyl)sulfanylbutan-2-one
CID 11789059
1-[4-[(4-methoxyphenyl)methylsulfanyl]phenyl]-2-methylpropan-1-one
CID 82164974

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methoxyphenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one?
The IUPAC name of 5-[(4-methoxyphenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one (CID 53318735) is 5-[(4-methoxyphenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 5-[(4-methoxyphenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one?
The canonical SMILES for 5-[(4-methoxyphenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one is COc1ccc(SCc2cc(=O)[nH][nH]2)cc1.
What is the InChIKey of 5-[(4-methoxyphenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one?
The InChIKey is MHQQTIGOKHTQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2S/c1-15-9-2-4-10(5-3-9)16-7-8-6-11(14)13-12-8/h2-6H,7H2,1H3,(H2,12,13,14).
What are the key properties of 5-[(4-methoxyphenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one?
5-[(4-methoxyphenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one has a molecular weight of 236.30 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methoxyphenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 53318735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).