N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-methylsulfonyl-1-phenylethanamine

C14H19N3O2S — CID 91648380

IUPACN-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-methylsulfonyl-1-phenylethanamine
SMILESCc1[nH]ncc1CNC(CS(C)(=O)=O)c1ccccc1
InChIInChI=1S/C14H19N3O2S/c1-11-13(9-16-17-11)8-15-14(10-20(2,18)19)12-6-4-3-5-7-12/h3-7,9,14-15H,8,10H2,1-2H3,(H,16,17)
InChIKeyAEAILKIMDNBVQQ-UHFFFAOYSA-N
MW293.39 g/mol
LogP1.59
Rot. Bonds6

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

N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-methylsulfonyl-1-phenylethanamine (PubChem CID 91648380) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-methylsulfonyl-1-phenylethanamine.

Molecular Properties

Compound NameN-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-methylsulfonyl-1-phenylethanamine
PubChem CID91648380
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC NameN-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-methylsulfonyl-1-phenylethanamine
SMILESCc1[nH]ncc1CNC(CS(C)(=O)=O)c1ccccc1
InChIInChI=1S/C14H19N3O2S/c1-11-13(9-16-17-11)8-15-14(10-20(2,18)19)12-6-4-3-5-7-12/h3-7,9,14-15H,8,10H2,1-2H3,(H,16,17)
InChIKeyAEAILKIMDNBVQQ-UHFFFAOYSA-N
XLogP1.59
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 ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-methylsulfonyl-1-phenylethanamine?
The IUPAC name of N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-methylsulfonyl-1-phenylethanamine (CID 91648380) is N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-methylsulfonyl-1-phenylethanamine.
What is the SMILES notation for N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-methylsulfonyl-1-phenylethanamine?
The canonical SMILES for N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-methylsulfonyl-1-phenylethanamine is Cc1[nH]ncc1CNC(CS(C)(=O)=O)c1ccccc1.
What is the InChIKey of N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-methylsulfonyl-1-phenylethanamine?
The InChIKey is AEAILKIMDNBVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S/c1-11-13(9-16-17-11)8-15-14(10-20(2,18)19)12-6-4-3-5-7-12/h3-7,9,14-15H,8,10H2,1-2H3,(H,16,17).
What are the key properties of N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-methylsulfonyl-1-phenylethanamine?
N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-methylsulfonyl-1-phenylethanamine has a molecular weight of 293.39 g/mol, XLogP of 1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-methylsulfonyl-1-phenylethanamine is sourced from PubChem (CID 91648380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).