4-[2-chloro-3-(dimethylamino)-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one

C15H18ClN3O4S — CID 11314745

IUPAC4-[2-chloro-3-(dimethylamino)-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one
SMILESCCn1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c(N(C)C)c2Cl)c1=O
InChIInChI=1S/C15H18ClN3O4S/c1-5-19-15(21)10(8-17-19)14(20)9-6-7-11(24(4,22)23)13(12(9)16)18(2)3/h6-8,17H,5H2,1-4H3
InChIKeyUMRSMTHBURUJIZ-UHFFFAOYSA-N
MW371.85 g/mol
LogP1.55
Rot. Bonds5

About 4-[2-chloro-3-(dimethylamino)-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one

4-[2-chloro-3-(dimethylamino)-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one (PubChem CID 11314745) 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]-2-ethyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[2-chloro-3-(dimethylamino)-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one
PubChem CID11314745
Molecular FormulaC15H18ClN3O4S
Molecular Weight371.85 g/mol
Exact Mass371.07
IUPAC Name4-[2-chloro-3-(dimethylamino)-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one
SMILESCCn1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c(N(C)C)c2Cl)c1=O
InChIInChI=1S/C15H18ClN3O4S/c1-5-19-15(21)10(8-17-19)14(20)9-6-7-11(24(4,22)23)13(12(9)16)18(2)3/h6-8,17H,5H2,1-4H3
InChIKeyUMRSMTHBURUJIZ-UHFFFAOYSA-N
XLogP1.55
TPSA92.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.85
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-3-(dimethylamino)-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one?
The IUPAC name of 4-[2-chloro-3-(dimethylamino)-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one (CID 11314745) is 4-[2-chloro-3-(dimethylamino)-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[2-chloro-3-(dimethylamino)-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[2-chloro-3-(dimethylamino)-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one is CCn1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c(N(C)C)c2Cl)c1=O.
What is the InChIKey of 4-[2-chloro-3-(dimethylamino)-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one?
The InChIKey is UMRSMTHBURUJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O4S/c1-5-19-15(21)10(8-17-19)14(20)9-6-7-11(24(4,22)23)13(12(9)16)18(2)3/h6-8,17H,5H2,1-4H3.
What are the key properties of 4-[2-chloro-3-(dimethylamino)-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one?
4-[2-chloro-3-(dimethylamino)-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one has a molecular weight of 371.85 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-3-(dimethylamino)-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one is sourced from PubChem (CID 11314745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).