4-[2-(3,4-dichlorophenyl)sulfonylethyl]-1-methylpyrazole

C12H12Cl2N2O2S — CID 126828702

IUPAC4-[2-(3,4-dichlorophenyl)sulfonylethyl]-1-methylpyrazole
SMILESCn1cc(CCS(=O)(=O)c2ccc(Cl)c(Cl)c2)cn1
InChIInChI=1S/C12H12Cl2N2O2S/c1-16-8-9(7-15-16)4-5-19(17,18)10-2-3-11(13)12(14)6-10/h2-3,6-8H,4-5H2,1H3
InChIKeyNMHLZPWTCLFKBE-UHFFFAOYSA-N
MW319.21 g/mol
LogP2.74
Rot. Bonds4

About 4-[2-(3,4-dichlorophenyl)sulfonylethyl]-1-methylpyrazole

4-[2-(3,4-dichlorophenyl)sulfonylethyl]-1-methylpyrazole (PubChem CID 126828702) has the molecular formula C12H12Cl2N2O2S and a molecular weight of 319.21 g/mol. Its IUPAC name is 4-[2-(3,4-dichlorophenyl)sulfonylethyl]-1-methylpyrazole.

Molecular Properties

Compound Name4-[2-(3,4-dichlorophenyl)sulfonylethyl]-1-methylpyrazole
PubChem CID126828702
Molecular FormulaC12H12Cl2N2O2S
Molecular Weight319.21 g/mol
Exact Mass318.00
IUPAC Name4-[2-(3,4-dichlorophenyl)sulfonylethyl]-1-methylpyrazole
SMILESCn1cc(CCS(=O)(=O)c2ccc(Cl)c(Cl)c2)cn1
InChIInChI=1S/C12H12Cl2N2O2S/c1-16-8-9(7-15-16)4-5-19(17,18)10-2-3-11(13)12(14)6-10/h2-3,6-8H,4-5H2,1H3
InChIKeyNMHLZPWTCLFKBE-UHFFFAOYSA-N
XLogP2.74
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.21
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(1-methylpyrazol-4-yl)ethylsulfonyl]aniline
CID 103013722
4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)ethyl]-1-methylpyrazole
CID 126828704
1-(3,4-dichlorophenyl)-3-(1-methylpyrazol-4-yl)propan-1-one
CID 103007783
4-bromo-2-[2-(1-methylpyrazol-4-yl)ethylsulfonyl]aniline
CID 103020538
2-[2-(1-methylpyrazol-4-yl)ethylsulfonyl]acetic acid
CID 103002757
4-(2-benzylsulfonylethyl)-1-methylpyrazole
CID 126828701
2-methyl-6-[2-(1-methylpyrazol-4-yl)ethylsulfonyl]aniline
CID 103020458
3-chloro-4-(methylaminomethyl)-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
CID 106018256
4-(methylamino)-N-[2-(1-methylpyrazol-4-yl)ethyl]benzenesulfonamide
CID 80689629
1-(5-bromo-2-chlorophenyl)-3-(1-methylpyrazol-4-yl)propan-1-one
CID 103024071
4-[(4-chloro-3-methoxyphenyl)methylsulfonylmethyl]-1-methylpyrazole
CID 167814352
3,5-dichloro-4-[(1-methylpyrazol-4-yl)methoxy]benzenesulfonamide
CID 62127983

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4-dichlorophenyl)sulfonylethyl]-1-methylpyrazole?
The IUPAC name of 4-[2-(3,4-dichlorophenyl)sulfonylethyl]-1-methylpyrazole (CID 126828702) is 4-[2-(3,4-dichlorophenyl)sulfonylethyl]-1-methylpyrazole.
What is the SMILES notation for 4-[2-(3,4-dichlorophenyl)sulfonylethyl]-1-methylpyrazole?
The canonical SMILES for 4-[2-(3,4-dichlorophenyl)sulfonylethyl]-1-methylpyrazole is Cn1cc(CCS(=O)(=O)c2ccc(Cl)c(Cl)c2)cn1.
What is the InChIKey of 4-[2-(3,4-dichlorophenyl)sulfonylethyl]-1-methylpyrazole?
The InChIKey is NMHLZPWTCLFKBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2N2O2S/c1-16-8-9(7-15-16)4-5-19(17,18)10-2-3-11(13)12(14)6-10/h2-3,6-8H,4-5H2,1H3.
What are the key properties of 4-[2-(3,4-dichlorophenyl)sulfonylethyl]-1-methylpyrazole?
4-[2-(3,4-dichlorophenyl)sulfonylethyl]-1-methylpyrazole has a molecular weight of 319.21 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,4-dichlorophenyl)sulfonylethyl]-1-methylpyrazole is sourced from PubChem (CID 126828702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).