1-[2-(3-chloro-2,6-dimethoxybenzoyl)pyrazolidin-1-yl]-2-ethylsulfanylethanone

C16H21ClN2O4S — CID 3806515

IUPAC1-[2-(3-chloro-2,6-dimethoxybenzoyl)pyrazolidin-1-yl]-2-ethylsulfanylethanone
SMILESCCSCC(=O)N1CCCN1C(=O)c1c(OC)ccc(Cl)c1OC
InChIInChI=1S/C16H21ClN2O4S/c1-4-24-10-13(20)18-8-5-9-19(18)16(21)14-12(22-2)7-6-11(17)15(14)23-3/h6-7H,4-5,8-10H2,1-3H3
InChIKeyBIRLEBZSVSQFFH-UHFFFAOYSA-N
MW372.87 g/mol
LogP2.70
Rot. Bonds6

About 1-[2-(3-chloro-2,6-dimethoxybenzoyl)pyrazolidin-1-yl]-2-ethylsulfanylethanone

1-[2-(3-chloro-2,6-dimethoxybenzoyl)pyrazolidin-1-yl]-2-ethylsulfanylethanone (PubChem CID 3806515) has the molecular formula C16H21ClN2O4S and a molecular weight of 372.87 g/mol. Its IUPAC name is 1-[2-(3-chloro-2,6-dimethoxybenzoyl)pyrazolidin-1-yl]-2-ethylsulfanylethanone.

Molecular Properties

Compound Name1-[2-(3-chloro-2,6-dimethoxybenzoyl)pyrazolidin-1-yl]-2-ethylsulfanylethanone
PubChem CID3806515
Molecular FormulaC16H21ClN2O4S
Molecular Weight372.87 g/mol
Exact Mass372.09
IUPAC Name1-[2-(3-chloro-2,6-dimethoxybenzoyl)pyrazolidin-1-yl]-2-ethylsulfanylethanone
SMILESCCSCC(=O)N1CCCN1C(=O)c1c(OC)ccc(Cl)c1OC
InChIInChI=1S/C16H21ClN2O4S/c1-4-24-10-13(20)18-8-5-9-19(18)16(21)14-12(22-2)7-6-11(17)15(14)23-3/h6-7H,4-5,8-10H2,1-3H3
InChIKeyBIRLEBZSVSQFFH-UHFFFAOYSA-N
XLogP2.70
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.87
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-chloro-2,6-dimethoxybenzoyl)pyrazolidin-1-yl]-cyclobutylmethanone
CID 3674670
2-(5-bromo-3-pyridinyl)-1-[2-(3-chloro-2,6-dimethoxybenzoyl)pyrazolidin-1-yl]ethanone
CID 23910486
2-(3-chloro-2,6-dimethoxybenzoyl)-N-(2-methylpropyl)pyrazolidine-1-carbothioamide
CID 3443391
2-(3-chloro-2,6-dimethoxybenzoyl)-N-(furan-2-ylmethyl)pyrazolidine-1-carbothioamide
CID 3445334
2-(3-chloro-2,6-dimethoxybenzoyl)-N-(pyridin-3-ylmethyl)pyrazolidine-1-carbothioamide
CID 3299753
lithium (3-chloro-2,6-dimethoxybenzoyl)-cyclopentylphosphanide
CID 141023125
(3,6-dichloro-2-methoxyphenyl)-piperidin-1-ylmethanone
CID 110755240
lithium;(3-chloro-2,6-dimethoxyphenyl)-phosphanylmethanone;cyclohexane
CID 174476932
(3,6-dichloro-2-methoxyphenyl)-(1,5-dioxa-9-azaspiro[5.5]undecan-9-yl)methanone
CID 110396652
1-(3,6-dichloro-2-methoxyphenyl)propan-1-one
CID 123946716
carbonic acid;3,6-dichloro-2-methoxybenzoic acid
CID 175112629
(3-chloro-2,6-dimethoxyphenyl)-(2-chloro-6-methoxyphenyl)methanone
CID 152725643

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chloro-2,6-dimethoxybenzoyl)pyrazolidin-1-yl]-2-ethylsulfanylethanone?
The IUPAC name of 1-[2-(3-chloro-2,6-dimethoxybenzoyl)pyrazolidin-1-yl]-2-ethylsulfanylethanone (CID 3806515) is 1-[2-(3-chloro-2,6-dimethoxybenzoyl)pyrazolidin-1-yl]-2-ethylsulfanylethanone.
What is the SMILES notation for 1-[2-(3-chloro-2,6-dimethoxybenzoyl)pyrazolidin-1-yl]-2-ethylsulfanylethanone?
The canonical SMILES for 1-[2-(3-chloro-2,6-dimethoxybenzoyl)pyrazolidin-1-yl]-2-ethylsulfanylethanone is CCSCC(=O)N1CCCN1C(=O)c1c(OC)ccc(Cl)c1OC.
What is the InChIKey of 1-[2-(3-chloro-2,6-dimethoxybenzoyl)pyrazolidin-1-yl]-2-ethylsulfanylethanone?
The InChIKey is BIRLEBZSVSQFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O4S/c1-4-24-10-13(20)18-8-5-9-19(18)16(21)14-12(22-2)7-6-11(17)15(14)23-3/h6-7H,4-5,8-10H2,1-3H3.
What are the key properties of 1-[2-(3-chloro-2,6-dimethoxybenzoyl)pyrazolidin-1-yl]-2-ethylsulfanylethanone?
1-[2-(3-chloro-2,6-dimethoxybenzoyl)pyrazolidin-1-yl]-2-ethylsulfanylethanone has a molecular weight of 372.87 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chloro-2,6-dimethoxybenzoyl)pyrazolidin-1-yl]-2-ethylsulfanylethanone is sourced from PubChem (CID 3806515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).