2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-(1-oxo-1,4-thiazinan-4-yl)ethanone

C17H19Cl2N3O2S — CID 56535840

IUPAC2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-(1-oxo-1,4-thiazinan-4-yl)ethanone
SMILESCc1nn(-c2ccc(Cl)c(Cl)c2)c(C)c1CC(=O)N1CCS(=O)CC1
InChIInChI=1S/C17H19Cl2N3O2S/c1-11-14(10-17(23)21-5-7-25(24)8-6-21)12(2)22(20-11)13-3-4-15(18)16(19)9-13/h3-4,9H,5-8,10H2,1-2H3
InChIKeyCBKQGVKJDNZZQD-UHFFFAOYSA-N
MW400.33 g/mol
LogP2.93
Rot. Bonds3

About 2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-(1-oxo-1,4-thiazinan-4-yl)ethanone

2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-(1-oxo-1,4-thiazinan-4-yl)ethanone (PubChem CID 56535840) has the molecular formula C17H19Cl2N3O2S and a molecular weight of 400.33 g/mol. Its IUPAC name is 2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-(1-oxo-1,4-thiazinan-4-yl)ethanone.

Molecular Properties

Compound Name2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-(1-oxo-1,4-thiazinan-4-yl)ethanone
PubChem CID56535840
Molecular FormulaC17H19Cl2N3O2S
Molecular Weight400.33 g/mol
Exact Mass399.06
IUPAC Name2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-(1-oxo-1,4-thiazinan-4-yl)ethanone
SMILESCc1nn(-c2ccc(Cl)c(Cl)c2)c(C)c1CC(=O)N1CCS(=O)CC1
InChIInChI=1S/C17H19Cl2N3O2S/c1-11-14(10-17(23)21-5-7-25(24)8-6-21)12(2)22(20-11)13-3-4-15(18)16(19)9-13/h3-4,9H,5-8,10H2,1-2H3
InChIKeyCBKQGVKJDNZZQD-UHFFFAOYSA-N
XLogP2.93
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.33
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]-1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethanone
CID 56550904
4-[4-[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-1,4-diazepan-1-yl]benzonitrile
CID 55839647
methyl 2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetate
CID 61381106
4-[4-[2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-1,4-diazepan-1-yl]benzonitrile
CID 55840677
2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone
CID 112830572
2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(2-hydroxybenzoyl)piperazin-1-yl]ethanone
CID 55850486
2-[1-(4-chloro-3-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetic acid
CID 79149652
2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-thiomorpholin-4-ylethanone
CID 56815935
2-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoic acid
CID 119225822
2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-methyl-N-phenylacetamide
CID 39035133
2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(2-methoxyethyl)acetamide
CID 39033208
3-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoic acid
CID 119177582

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-(1-oxo-1,4-thiazinan-4-yl)ethanone?
The IUPAC name of 2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-(1-oxo-1,4-thiazinan-4-yl)ethanone (CID 56535840) is 2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-(1-oxo-1,4-thiazinan-4-yl)ethanone.
What is the SMILES notation for 2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-(1-oxo-1,4-thiazinan-4-yl)ethanone?
The canonical SMILES for 2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-(1-oxo-1,4-thiazinan-4-yl)ethanone is Cc1nn(-c2ccc(Cl)c(Cl)c2)c(C)c1CC(=O)N1CCS(=O)CC1.
What is the InChIKey of 2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-(1-oxo-1,4-thiazinan-4-yl)ethanone?
The InChIKey is CBKQGVKJDNZZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2N3O2S/c1-11-14(10-17(23)21-5-7-25(24)8-6-21)12(2)22(20-11)13-3-4-15(18)16(19)9-13/h3-4,9H,5-8,10H2,1-2H3.
What are the key properties of 2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-(1-oxo-1,4-thiazinan-4-yl)ethanone?
2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-(1-oxo-1,4-thiazinan-4-yl)ethanone has a molecular weight of 400.33 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-(1-oxo-1,4-thiazinan-4-yl)ethanone is sourced from PubChem (CID 56535840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).