1-methylsulfonyl-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]propan-2-amine

C14H19N3O2S — CID 64629153

IUPAC1-methylsulfonyl-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]propan-2-amine
SMILESCC(CS(C)(=O)=O)NCc1ccc(-c2ccn[nH]2)cc1
InChIInChI=1S/C14H19N3O2S/c1-11(10-20(2,18)19)15-9-12-3-5-13(6-4-12)14-7-8-16-17-14/h3-8,11,15H,9-10H2,1-2H3,(H,16,17)
InChIKeyXURARMDLRYSNSI-UHFFFAOYSA-N
MW293.39 g/mol
LogP1.60
Rot. Bonds6

About 1-methylsulfonyl-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]propan-2-amine

1-methylsulfonyl-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]propan-2-amine (PubChem CID 64629153) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is 1-methylsulfonyl-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]propan-2-amine.

Molecular Properties

Compound Name1-methylsulfonyl-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]propan-2-amine
PubChem CID64629153
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC Name1-methylsulfonyl-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]propan-2-amine
SMILESCC(CS(C)(=O)=O)NCc1ccc(-c2ccn[nH]2)cc1
InChIInChI=1S/C14H19N3O2S/c1-11(10-20(2,18)19)15-9-12-3-5-13(6-4-12)14-7-8-16-17-14/h3-8,11,15H,9-10H2,1-2H3,(H,16,17)
InChIKeyXURARMDLRYSNSI-UHFFFAOYSA-N
XLogP1.60
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]propan-2-amine?
The IUPAC name of 1-methylsulfonyl-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]propan-2-amine (CID 64629153) is 1-methylsulfonyl-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]propan-2-amine.
What is the SMILES notation for 1-methylsulfonyl-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]propan-2-amine?
The canonical SMILES for 1-methylsulfonyl-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]propan-2-amine is CC(CS(C)(=O)=O)NCc1ccc(-c2ccn[nH]2)cc1.
What is the InChIKey of 1-methylsulfonyl-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]propan-2-amine?
The InChIKey is XURARMDLRYSNSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S/c1-11(10-20(2,18)19)15-9-12-3-5-13(6-4-12)14-7-8-16-17-14/h3-8,11,15H,9-10H2,1-2H3,(H,16,17).
What are the key properties of 1-methylsulfonyl-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]propan-2-amine?
1-methylsulfonyl-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]propan-2-amine has a molecular weight of 293.39 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]propan-2-amine is sourced from PubChem (CID 64629153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).