1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-(1,1-dioxo-1,4-thiazinan-3-yl)propan-2-one

C13H20ClN3O3S — CID 116595426

IUPAC1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-(1,1-dioxo-1,4-thiazinan-3-yl)propan-2-one
SMILESCCn1nc(C)c(Cl)c1CC(=O)CC1CS(=O)(=O)CCN1
InChIInChI=1S/C13H20ClN3O3S/c1-3-17-12(13(14)9(2)16-17)7-11(18)6-10-8-21(19,20)5-4-15-10/h10,15H,3-8H2,1-2H3
InChIKeyAUBWEQDDNVTJHR-UHFFFAOYSA-N
MW333.84 g/mol
LogP0.75
Rot. Bonds5

About 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-(1,1-dioxo-1,4-thiazinan-3-yl)propan-2-one

1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-(1,1-dioxo-1,4-thiazinan-3-yl)propan-2-one (PubChem CID 116595426) has the molecular formula C13H20ClN3O3S and a molecular weight of 333.84 g/mol. Its IUPAC name is 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-(1,1-dioxo-1,4-thiazinan-3-yl)propan-2-one.

Molecular Properties

Compound Name1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-(1,1-dioxo-1,4-thiazinan-3-yl)propan-2-one
PubChem CID116595426
Molecular FormulaC13H20ClN3O3S
Molecular Weight333.84 g/mol
Exact Mass333.09
IUPAC Name1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-(1,1-dioxo-1,4-thiazinan-3-yl)propan-2-one
SMILESCCn1nc(C)c(Cl)c1CC(=O)CC1CS(=O)(=O)CCN1
InChIInChI=1S/C13H20ClN3O3S/c1-3-17-12(13(14)9(2)16-17)7-11(18)6-10-8-21(19,20)5-4-15-10/h10,15H,3-8H2,1-2H3
InChIKeyAUBWEQDDNVTJHR-UHFFFAOYSA-N
XLogP0.75
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.84
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-(1,3-dioxolan-2-yl)propan-2-one
CID 103543734
1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-(oxolan-3-yl)propan-2-one
CID 103986324
1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-(prop-2-enylamino)propan-2-one
CID 116589719
1-[1-(aminomethyl)cyclohexyl]-3-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)propan-2-one
CID 116614321
1-(1,1-dioxo-1,4-thiazinan-3-yl)-3-phenylpropan-2-one
CID 116595361
3-[3-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]azetidin-3-yl]thiolane 1,1-dioxide
CID 79452118
2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 80520060
1-(1,1-dioxo-1,4-thiazinan-3-yl)-4-methylidenehexan-2-one
CID 116595616
3-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1,1-diethoxypropan-2-one
CID 79496140
1-(1,1-dioxo-1,4-thiazinan-3-yl)dodecan-2-one
CID 116595448
2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-(1-ethylpiperidin-4-yl)acetamide
CID 80520122
1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-(4-fluorophenyl)sulfanylpropan-2-one
CID 66072201

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-(1,1-dioxo-1,4-thiazinan-3-yl)propan-2-one?
The IUPAC name of 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-(1,1-dioxo-1,4-thiazinan-3-yl)propan-2-one (CID 116595426) is 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-(1,1-dioxo-1,4-thiazinan-3-yl)propan-2-one.
What is the SMILES notation for 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-(1,1-dioxo-1,4-thiazinan-3-yl)propan-2-one?
The canonical SMILES for 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-(1,1-dioxo-1,4-thiazinan-3-yl)propan-2-one is CCn1nc(C)c(Cl)c1CC(=O)CC1CS(=O)(=O)CCN1.
What is the InChIKey of 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-(1,1-dioxo-1,4-thiazinan-3-yl)propan-2-one?
The InChIKey is AUBWEQDDNVTJHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O3S/c1-3-17-12(13(14)9(2)16-17)7-11(18)6-10-8-21(19,20)5-4-15-10/h10,15H,3-8H2,1-2H3.
What are the key properties of 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-(1,1-dioxo-1,4-thiazinan-3-yl)propan-2-one?
1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-(1,1-dioxo-1,4-thiazinan-3-yl)propan-2-one has a molecular weight of 333.84 g/mol, XLogP of 0.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-(1,1-dioxo-1,4-thiazinan-3-yl)propan-2-one is sourced from PubChem (CID 116595426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).