4-[2-chloro-3-(dimethylamino)-4-methylsulfonylbenzoyl]-5-ethyl-1,2-dihydropyrazol-3-one

C15H18ClN3O4S — CID 18945614

IUPAC4-[2-chloro-3-(dimethylamino)-4-methylsulfonylbenzoyl]-5-ethyl-1,2-dihydropyrazol-3-one
SMILESCCc1[nH][nH]c(=O)c1C(=O)c1ccc(S(C)(=O)=O)c(N(C)C)c1Cl
InChIInChI=1S/C15H18ClN3O4S/c1-5-9-11(15(21)18-17-9)14(20)8-6-7-10(24(4,22)23)13(12(8)16)19(2)3/h6-7H,5H2,1-4H3,(H2,17,18,21)
InChIKeyXJAIUNMTPNMYHT-UHFFFAOYSA-N
MW371.85 g/mol
LogP1.62
Rot. Bonds5

About 4-[2-chloro-3-(dimethylamino)-4-methylsulfonylbenzoyl]-5-ethyl-1,2-dihydropyrazol-3-one

4-[2-chloro-3-(dimethylamino)-4-methylsulfonylbenzoyl]-5-ethyl-1,2-dihydropyrazol-3-one (PubChem CID 18945614) has the molecular formula C15H18ClN3O4S and a molecular weight of 371.85 g/mol. Its IUPAC name is 4-[2-chloro-3-(dimethylamino)-4-methylsulfonylbenzoyl]-5-ethyl-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-[2-chloro-3-(dimethylamino)-4-methylsulfonylbenzoyl]-5-ethyl-1,2-dihydropyrazol-3-one
PubChem CID18945614
Molecular FormulaC15H18ClN3O4S
Molecular Weight371.85 g/mol
Exact Mass371.07
IUPAC Name4-[2-chloro-3-(dimethylamino)-4-methylsulfonylbenzoyl]-5-ethyl-1,2-dihydropyrazol-3-one
SMILESCCc1[nH][nH]c(=O)c1C(=O)c1ccc(S(C)(=O)=O)c(N(C)C)c1Cl
InChIInChI=1S/C15H18ClN3O4S/c1-5-9-11(15(21)18-17-9)14(20)8-6-7-10(24(4,22)23)13(12(8)16)19(2)3/h6-7H,5H2,1-4H3,(H2,17,18,21)
InChIKeyXJAIUNMTPNMYHT-UHFFFAOYSA-N
XLogP1.62
TPSA103.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.85
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[2-chloro-3-(dimethylamino)-4-methylsulfonylbenzoyl]-5-ethyl-1,2-dihydropyrazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Ethyl-4-(2-chloro-3-(tetrahydro-1,3-oxazin-3-yl)-4-methylsulfonylbenzoyl)-5-hydroxypyrazole
CID 11177448
1-Ethyl-4-(2-chloro-3-(morpholin-4-yl)-4-methylsulfonylbenzoyl)-5-hydroxypyrazole
CID 11189162
1-Ethyl-4-(2-chloro-3-(2-ethylmorpholin-4-yl)-4-methylsulfonylbenzoyl)-5-hydroxypyrazole
CID 11189931
1-Ethyl-4-(2-chloro-3-(morpholin-2-on-4-yl)-4-methylsulfonylbenzoyl)-5-hydroxypyrazole
CID 11258892
1-Ethyl-4-(2-chloro-3-(2-hydroxymorpholin-4-yl)-4-methylsulfonylbenzoyl)-5-hydroxypyrazole
CID 11293327
1-Ethyl-4-(2-chloro-3-dimethylamino-4-methylsulfonylbenzoyl)-5-hydroxypyrazole
CID 11314745
2-tert-butyl-4-[2-chloro-3-(3-methylpiperidin-1-yl)-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one
CID 15451761
1-Ethyl-4-(2-chloro-3-(6-ethyl-2-methoxymorpholin-4-yl)-4-methylsulfonylbenzoyl)-5-hydroxypyrazole
CID 21844167
1-Ethyl-4-(2-chloro-3-(3-hydroxypropylamino)-4-methylsulfonylbenzoyl)-5-hydroxypyrazole
CID 21844168
1-Ethyl-4-(2-chloro-3-(2-hydroxyethylamino)-4-methylsulfonylbenzoyl)-5-hydroxypyrazole
CID 21844169
4-[2-chloro-3-(2-hydroxybutylamino)-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one
CID 21844170
2-[2-Chloro-3-(dimethylamino)-4-methylsulfonylbenzoyl]cyclohexane-1,3-dione
CID 53722264

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-3-(dimethylamino)-4-methylsulfonylbenzoyl]-5-ethyl-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-[2-chloro-3-(dimethylamino)-4-methylsulfonylbenzoyl]-5-ethyl-1,2-dihydropyrazol-3-one (CID 18945614) is 4-[2-chloro-3-(dimethylamino)-4-methylsulfonylbenzoyl]-5-ethyl-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-[2-chloro-3-(dimethylamino)-4-methylsulfonylbenzoyl]-5-ethyl-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-[2-chloro-3-(dimethylamino)-4-methylsulfonylbenzoyl]-5-ethyl-1,2-dihydropyrazol-3-one is CCc1[nH][nH]c(=O)c1C(=O)c1ccc(S(C)(=O)=O)c(N(C)C)c1Cl.
What is the InChIKey of 4-[2-chloro-3-(dimethylamino)-4-methylsulfonylbenzoyl]-5-ethyl-1,2-dihydropyrazol-3-one?
The InChIKey is XJAIUNMTPNMYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O4S/c1-5-9-11(15(21)18-17-9)14(20)8-6-7-10(24(4,22)23)13(12(8)16)19(2)3/h6-7H,5H2,1-4H3,(H2,17,18,21).
What are the key properties of 4-[2-chloro-3-(dimethylamino)-4-methylsulfonylbenzoyl]-5-ethyl-1,2-dihydropyrazol-3-one?
4-[2-chloro-3-(dimethylamino)-4-methylsulfonylbenzoyl]-5-ethyl-1,2-dihydropyrazol-3-one has a molecular weight of 371.85 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-3-(dimethylamino)-4-methylsulfonylbenzoyl]-5-ethyl-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 18945614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).