4-[2-(1-methylpyrazol-4-yl)ethylsulfonyl]aniline

C12H15N3O2S — CID 103013722

IUPAC4-[2-(1-methylpyrazol-4-yl)ethylsulfonyl]aniline
SMILESCn1cc(CCS(=O)(=O)c2ccc(N)cc2)cn1
InChIInChI=1S/C12H15N3O2S/c1-15-9-10(8-14-15)6-7-18(16,17)12-4-2-11(13)3-5-12/h2-5,8-9H,6-7,13H2,1H3
InChIKeyDQBPBCAYTJGSKX-UHFFFAOYSA-N
MW265.34 g/mol
LogP1.02
Rot. Bonds4

About 4-[2-(1-methylpyrazol-4-yl)ethylsulfonyl]aniline

4-[2-(1-methylpyrazol-4-yl)ethylsulfonyl]aniline (PubChem CID 103013722) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is 4-[2-(1-methylpyrazol-4-yl)ethylsulfonyl]aniline.

Molecular Properties

Compound Name4-[2-(1-methylpyrazol-4-yl)ethylsulfonyl]aniline
PubChem CID103013722
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC Name4-[2-(1-methylpyrazol-4-yl)ethylsulfonyl]aniline
SMILESCn1cc(CCS(=O)(=O)c2ccc(N)cc2)cn1
InChIInChI=1S/C12H15N3O2S/c1-15-9-10(8-14-15)6-7-18(16,17)12-4-2-11(13)3-5-12/h2-5,8-9H,6-7,13H2,1H3
InChIKeyDQBPBCAYTJGSKX-UHFFFAOYSA-N
XLogP1.02
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[2-(3,4-dichlorophenyl)sulfonylethyl]-1-methylpyrazole
CID 126828702
4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)ethyl]-1-methylpyrazole
CID 126828704
2-methyl-6-[2-(1-methylpyrazol-4-yl)ethylsulfonyl]aniline
CID 103020458
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
4-(4-aminophenyl)-4-methyl-1-(1-methylpyrazol-4-yl)pentan-3-one
CID 103024001
3-amino-N-[2-(1-methylpyrazol-4-yl)ethyl]benzenesulfonamide
CID 80681451
1-[1-(4-aminophenyl)cyclopropyl]-3-(1-methylpyrazol-4-yl)propan-1-one
CID 103024143
3-(1-methylpyrazol-4-yl)propan-1-amine
CID 47003365
[4-[2-(1-methylpyrazol-4-yl)oxyethylsulfonyl]phenyl]methanamine
CID 116792499
1-[2-(1-methylpyrazol-4-yl)ethyl]indol-6-amine
CID 103002340

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-methylpyrazol-4-yl)ethylsulfonyl]aniline?
The IUPAC name of 4-[2-(1-methylpyrazol-4-yl)ethylsulfonyl]aniline (CID 103013722) is 4-[2-(1-methylpyrazol-4-yl)ethylsulfonyl]aniline.
What is the SMILES notation for 4-[2-(1-methylpyrazol-4-yl)ethylsulfonyl]aniline?
The canonical SMILES for 4-[2-(1-methylpyrazol-4-yl)ethylsulfonyl]aniline is Cn1cc(CCS(=O)(=O)c2ccc(N)cc2)cn1.
What is the InChIKey of 4-[2-(1-methylpyrazol-4-yl)ethylsulfonyl]aniline?
The InChIKey is DQBPBCAYTJGSKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S/c1-15-9-10(8-14-15)6-7-18(16,17)12-4-2-11(13)3-5-12/h2-5,8-9H,6-7,13H2,1H3.
What are the key properties of 4-[2-(1-methylpyrazol-4-yl)ethylsulfonyl]aniline?
4-[2-(1-methylpyrazol-4-yl)ethylsulfonyl]aniline has a molecular weight of 265.34 g/mol, XLogP of 1.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-methylpyrazol-4-yl)ethylsulfonyl]aniline is sourced from PubChem (CID 103013722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).