2-methylsulfonyl-1-phenyl-N-(1H-pyrazol-5-ylmethyl)ethanamine

C13H17N3O2S — CID 86793549

IUPAC2-methylsulfonyl-1-phenyl-N-(1H-pyrazol-5-ylmethyl)ethanamine
SMILESCS(=O)(=O)CC(NCc1ccn[nH]1)c1ccccc1
InChIInChI=1S/C13H17N3O2S/c1-19(17,18)10-13(11-5-3-2-4-6-11)14-9-12-7-8-15-16-12/h2-8,13-14H,9-10H2,1H3,(H,15,16)
InChIKeyKUDCZQPMPWJGCT-UHFFFAOYSA-N
MW279.37 g/mol
LogP1.29
Rot. Bonds6

About 2-methylsulfonyl-1-phenyl-N-(1H-pyrazol-5-ylmethyl)ethanamine

2-methylsulfonyl-1-phenyl-N-(1H-pyrazol-5-ylmethyl)ethanamine (PubChem CID 86793549) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is 2-methylsulfonyl-1-phenyl-N-(1H-pyrazol-5-ylmethyl)ethanamine.

Molecular Properties

Compound Name2-methylsulfonyl-1-phenyl-N-(1H-pyrazol-5-ylmethyl)ethanamine
PubChem CID86793549
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Name2-methylsulfonyl-1-phenyl-N-(1H-pyrazol-5-ylmethyl)ethanamine
SMILESCS(=O)(=O)CC(NCc1ccn[nH]1)c1ccccc1
InChIInChI=1S/C13H17N3O2S/c1-19(17,18)10-13(11-5-3-2-4-6-11)14-9-12-7-8-15-16-12/h2-8,13-14H,9-10H2,1H3,(H,15,16)
InChIKeyKUDCZQPMPWJGCT-UHFFFAOYSA-N
XLogP1.29
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-1-phenyl-N-(1H-pyrazol-5-ylmethyl)ethanamine?
The IUPAC name of 2-methylsulfonyl-1-phenyl-N-(1H-pyrazol-5-ylmethyl)ethanamine (CID 86793549) is 2-methylsulfonyl-1-phenyl-N-(1H-pyrazol-5-ylmethyl)ethanamine.
What is the SMILES notation for 2-methylsulfonyl-1-phenyl-N-(1H-pyrazol-5-ylmethyl)ethanamine?
The canonical SMILES for 2-methylsulfonyl-1-phenyl-N-(1H-pyrazol-5-ylmethyl)ethanamine is CS(=O)(=O)CC(NCc1ccn[nH]1)c1ccccc1.
What is the InChIKey of 2-methylsulfonyl-1-phenyl-N-(1H-pyrazol-5-ylmethyl)ethanamine?
The InChIKey is KUDCZQPMPWJGCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-19(17,18)10-13(11-5-3-2-4-6-11)14-9-12-7-8-15-16-12/h2-8,13-14H,9-10H2,1H3,(H,15,16).
What are the key properties of 2-methylsulfonyl-1-phenyl-N-(1H-pyrazol-5-ylmethyl)ethanamine?
2-methylsulfonyl-1-phenyl-N-(1H-pyrazol-5-ylmethyl)ethanamine has a molecular weight of 279.37 g/mol, XLogP of 1.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-1-phenyl-N-(1H-pyrazol-5-ylmethyl)ethanamine is sourced from PubChem (CID 86793549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).