N-[[3,5-dimethyl-1-(3-methylsulfonylpropyl)pyrazol-4-yl]methyl]cyclopropanamine

C13H23N3O2S — CID 55162738

IUPACN-[[3,5-dimethyl-1-(3-methylsulfonylpropyl)pyrazol-4-yl]methyl]cyclopropanamine
SMILESCc1nn(CCCS(C)(=O)=O)c(C)c1CNC1CC1
InChIInChI=1S/C13H23N3O2S/c1-10-13(9-14-12-5-6-12)11(2)16(15-10)7-4-8-19(3,17)18/h12,14H,4-9H2,1-3H3
InChIKeyNLRPEBIFRXUREI-UHFFFAOYSA-N
MW285.41 g/mol
LogP1.19
Rot. Bonds7

About N-[[3,5-dimethyl-1-(3-methylsulfonylpropyl)pyrazol-4-yl]methyl]cyclopropanamine

N-[[3,5-dimethyl-1-(3-methylsulfonylpropyl)pyrazol-4-yl]methyl]cyclopropanamine (PubChem CID 55162738) has the molecular formula C13H23N3O2S and a molecular weight of 285.41 g/mol. Its IUPAC name is N-[[3,5-dimethyl-1-(3-methylsulfonylpropyl)pyrazol-4-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[3,5-dimethyl-1-(3-methylsulfonylpropyl)pyrazol-4-yl]methyl]cyclopropanamine
PubChem CID55162738
Molecular FormulaC13H23N3O2S
Molecular Weight285.41 g/mol
Exact Mass285.15
IUPAC NameN-[[3,5-dimethyl-1-(3-methylsulfonylpropyl)pyrazol-4-yl]methyl]cyclopropanamine
SMILESCc1nn(CCCS(C)(=O)=O)c(C)c1CNC1CC1
InChIInChI=1S/C13H23N3O2S/c1-10-13(9-14-12-5-6-12)11(2)16(15-10)7-4-8-19(3,17)18/h12,14H,4-9H2,1-3H3
InChIKeyNLRPEBIFRXUREI-UHFFFAOYSA-N
XLogP1.19
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3,5-dimethyl-1-(3-methylsulfonylpropyl)pyrazol-4-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[3,5-dimethyl-1-(3-methylsulfonylpropyl)pyrazol-4-yl]methyl]cyclopropanamine (CID 55162738) is N-[[3,5-dimethyl-1-(3-methylsulfonylpropyl)pyrazol-4-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[3,5-dimethyl-1-(3-methylsulfonylpropyl)pyrazol-4-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[3,5-dimethyl-1-(3-methylsulfonylpropyl)pyrazol-4-yl]methyl]cyclopropanamine is Cc1nn(CCCS(C)(=O)=O)c(C)c1CNC1CC1.
What is the InChIKey of N-[[3,5-dimethyl-1-(3-methylsulfonylpropyl)pyrazol-4-yl]methyl]cyclopropanamine?
The InChIKey is NLRPEBIFRXUREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2S/c1-10-13(9-14-12-5-6-12)11(2)16(15-10)7-4-8-19(3,17)18/h12,14H,4-9H2,1-3H3.
What are the key properties of N-[[3,5-dimethyl-1-(3-methylsulfonylpropyl)pyrazol-4-yl]methyl]cyclopropanamine?
N-[[3,5-dimethyl-1-(3-methylsulfonylpropyl)pyrazol-4-yl]methyl]cyclopropanamine has a molecular weight of 285.41 g/mol, XLogP of 1.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-dimethyl-1-(3-methylsulfonylpropyl)pyrazol-4-yl]methyl]cyclopropanamine is sourced from PubChem (CID 55162738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).