N-[[5-cyclopropyl-1-(2-ethylsulfonylethyl)pyrazol-4-yl]methyl]-2-methylpropan-1-amine

C15H27N3O2S — CID 66442018

IUPACN-[[5-cyclopropyl-1-(2-ethylsulfonylethyl)pyrazol-4-yl]methyl]-2-methylpropan-1-amine
SMILESCCS(=O)(=O)CCn1ncc(CNCC(C)C)c1C1CC1
InChIInChI=1S/C15H27N3O2S/c1-4-21(19,20)8-7-18-15(13-5-6-13)14(11-17-18)10-16-9-12(2)3/h11-13,16H,4-10H2,1-3H3
InChIKeyKSQWJJKTKLNLAM-UHFFFAOYSA-N
MW313.47 g/mol
LogP1.94
Rot. Bonds9

About N-[[5-cyclopropyl-1-(2-ethylsulfonylethyl)pyrazol-4-yl]methyl]-2-methylpropan-1-amine

N-[[5-cyclopropyl-1-(2-ethylsulfonylethyl)pyrazol-4-yl]methyl]-2-methylpropan-1-amine (PubChem CID 66442018) has the molecular formula C15H27N3O2S and a molecular weight of 313.47 g/mol. Its IUPAC name is N-[[5-cyclopropyl-1-(2-ethylsulfonylethyl)pyrazol-4-yl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[5-cyclopropyl-1-(2-ethylsulfonylethyl)pyrazol-4-yl]methyl]-2-methylpropan-1-amine
PubChem CID66442018
Molecular FormulaC15H27N3O2S
Molecular Weight313.47 g/mol
Exact Mass313.18
IUPAC NameN-[[5-cyclopropyl-1-(2-ethylsulfonylethyl)pyrazol-4-yl]methyl]-2-methylpropan-1-amine
SMILESCCS(=O)(=O)CCn1ncc(CNCC(C)C)c1C1CC1
InChIInChI=1S/C15H27N3O2S/c1-4-21(19,20)8-7-18-15(13-5-6-13)14(11-17-18)10-16-9-12(2)3/h11-13,16H,4-10H2,1-3H3
InChIKeyKSQWJJKTKLNLAM-UHFFFAOYSA-N
XLogP1.94
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.47
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[5-cyclopropyl-1-(2-ethylsulfonylethyl)pyrazol-4-yl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[5-cyclopropyl-1-(2-ethylsulfonylethyl)pyrazol-4-yl]methyl]-2-methylpropan-1-amine (CID 66442018) is N-[[5-cyclopropyl-1-(2-ethylsulfonylethyl)pyrazol-4-yl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[5-cyclopropyl-1-(2-ethylsulfonylethyl)pyrazol-4-yl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[5-cyclopropyl-1-(2-ethylsulfonylethyl)pyrazol-4-yl]methyl]-2-methylpropan-1-amine is CCS(=O)(=O)CCn1ncc(CNCC(C)C)c1C1CC1.
What is the InChIKey of N-[[5-cyclopropyl-1-(2-ethylsulfonylethyl)pyrazol-4-yl]methyl]-2-methylpropan-1-amine?
The InChIKey is KSQWJJKTKLNLAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O2S/c1-4-21(19,20)8-7-18-15(13-5-6-13)14(11-17-18)10-16-9-12(2)3/h11-13,16H,4-10H2,1-3H3.
What are the key properties of N-[[5-cyclopropyl-1-(2-ethylsulfonylethyl)pyrazol-4-yl]methyl]-2-methylpropan-1-amine?
N-[[5-cyclopropyl-1-(2-ethylsulfonylethyl)pyrazol-4-yl]methyl]-2-methylpropan-1-amine has a molecular weight of 313.47 g/mol, XLogP of 1.94, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-cyclopropyl-1-(2-ethylsulfonylethyl)pyrazol-4-yl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 66442018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).