2-methylsulfonyl-N-[(1-propan-2-ylpyrazol-4-yl)methyl]ethanamine

C10H19N3O2S — CID 115623018

IUPAC2-methylsulfonyl-N-[(1-propan-2-ylpyrazol-4-yl)methyl]ethanamine
SMILESCC(C)n1cc(CNCCS(C)(=O)=O)cn1
InChIInChI=1S/C10H19N3O2S/c1-9(2)13-8-10(7-12-13)6-11-4-5-16(3,14)15/h7-9,11H,4-6H2,1-3H3
InChIKeyVDQVGOMEDUNKGY-UHFFFAOYSA-N
MW245.35 g/mol
LogP0.60
Rot. Bonds6

About 2-methylsulfonyl-N-[(1-propan-2-ylpyrazol-4-yl)methyl]ethanamine

2-methylsulfonyl-N-[(1-propan-2-ylpyrazol-4-yl)methyl]ethanamine (PubChem CID 115623018) has the molecular formula C10H19N3O2S and a molecular weight of 245.35 g/mol. Its IUPAC name is 2-methylsulfonyl-N-[(1-propan-2-ylpyrazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-methylsulfonyl-N-[(1-propan-2-ylpyrazol-4-yl)methyl]ethanamine
PubChem CID115623018
Molecular FormulaC10H19N3O2S
Molecular Weight245.35 g/mol
Exact Mass245.12
IUPAC Name2-methylsulfonyl-N-[(1-propan-2-ylpyrazol-4-yl)methyl]ethanamine
SMILESCC(C)n1cc(CNCCS(C)(=O)=O)cn1
InChIInChI=1S/C10H19N3O2S/c1-9(2)13-8-10(7-12-13)6-11-4-5-16(3,14)15/h7-9,11H,4-6H2,1-3H3
InChIKeyVDQVGOMEDUNKGY-UHFFFAOYSA-N
XLogP0.60
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.35
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1-methyl-1H-pyrazol-4-yl)methanesulfonamide
CID 50988991
3-(1,1-Dioxothiolan-3-yl)-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea
CID 45800245
4-Methyl-1-[[1-(3-methylsulfonylpropyl)pyrrolidin-2-yl]methyl]pyrazole
CID 53626617
2,2-Dimethyl-4-[(1-methylpyrazol-4-yl)methyl]-1,4-thiazinane 1,1-dioxide
CID 71855029
2-[(4-Methylpyrazol-1-yl)methyl]-1-(2-methylsulfonylethyl)piperidine
CID 72141347
1-(2-methylsulfonylethyl)-N-[1-(1-propan-2-ylpyrazol-4-yl)ethyl]piperidin-4-amine
CID 75427999
[(1-ethyl-1H-pyrazol-4-yl)methyl](propan-2-yl)amine
CID 28063596
3-(1-methyl-1H-pyrazol-4-yl)-1lambda6-thiomorpholine-1,1-dione dihydrochloride
CID 75525910
3-(1-ethyl-1H-pyrazol-4-yl)-1lambda6-thiomorpholine-1,1-dione
CID 75525951
1-[2-(ethanesulfonyl)ethyl]-3-iodo-4-methyl-1H-pyrazole
CID 79787181
3-(1-methyl-1H-pyrazol-4-yl)-1lambda6,4-thiazepane-1,1-dione dihydrochloride
CID 132313723
2-[(1-methyl-1H-pyrazol-4-yl)sulfonyl]ethan-1-amine hydrochloride
CID 155978190

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-N-[(1-propan-2-ylpyrazol-4-yl)methyl]ethanamine?
The IUPAC name of 2-methylsulfonyl-N-[(1-propan-2-ylpyrazol-4-yl)methyl]ethanamine (CID 115623018) is 2-methylsulfonyl-N-[(1-propan-2-ylpyrazol-4-yl)methyl]ethanamine.
What is the SMILES notation for 2-methylsulfonyl-N-[(1-propan-2-ylpyrazol-4-yl)methyl]ethanamine?
The canonical SMILES for 2-methylsulfonyl-N-[(1-propan-2-ylpyrazol-4-yl)methyl]ethanamine is CC(C)n1cc(CNCCS(C)(=O)=O)cn1.
What is the InChIKey of 2-methylsulfonyl-N-[(1-propan-2-ylpyrazol-4-yl)methyl]ethanamine?
The InChIKey is VDQVGOMEDUNKGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O2S/c1-9(2)13-8-10(7-12-13)6-11-4-5-16(3,14)15/h7-9,11H,4-6H2,1-3H3.
What are the key properties of 2-methylsulfonyl-N-[(1-propan-2-ylpyrazol-4-yl)methyl]ethanamine?
2-methylsulfonyl-N-[(1-propan-2-ylpyrazol-4-yl)methyl]ethanamine has a molecular weight of 245.35 g/mol, XLogP of 0.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-N-[(1-propan-2-ylpyrazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 115623018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).