N-[[5-ethoxy-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methyl]-1,1-dioxothiolan-3-amine

C15H27N3O3S — CID 51074630

IUPACN-[[5-ethoxy-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methyl]-1,1-dioxothiolan-3-amine
SMILESCCOc1c(CNC2CCS(=O)(=O)C2)c(C)nn1CC(C)C
InChIInChI=1S/C15H27N3O3S/c1-5-21-15-14(12(4)17-18(15)9-11(2)3)8-16-13-6-7-22(19,20)10-13/h11,13,16H,5-10H2,1-4H3
InChIKeyUCJZQKQPAOVNBY-UHFFFAOYSA-N
MW329.47 g/mol
LogP1.52
Rot. Bonds7

About N-[[5-ethoxy-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methyl]-1,1-dioxothiolan-3-amine

N-[[5-ethoxy-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methyl]-1,1-dioxothiolan-3-amine (PubChem CID 51074630) has the molecular formula C15H27N3O3S and a molecular weight of 329.47 g/mol. Its IUPAC name is N-[[5-ethoxy-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methyl]-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-[[5-ethoxy-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methyl]-1,1-dioxothiolan-3-amine
PubChem CID51074630
Molecular FormulaC15H27N3O3S
Molecular Weight329.47 g/mol
Exact Mass329.18
IUPAC NameN-[[5-ethoxy-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methyl]-1,1-dioxothiolan-3-amine
SMILESCCOc1c(CNC2CCS(=O)(=O)C2)c(C)nn1CC(C)C
InChIInChI=1S/C15H27N3O3S/c1-5-21-15-14(12(4)17-18(15)9-11(2)3)8-16-13-6-7-22(19,20)10-13/h11,13,16H,5-10H2,1-4H3
InChIKeyUCJZQKQPAOVNBY-UHFFFAOYSA-N
XLogP1.52
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[5-ethoxy-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methyl]-1,1-dioxothiolan-3-amine?
The IUPAC name of N-[[5-ethoxy-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methyl]-1,1-dioxothiolan-3-amine (CID 51074630) is N-[[5-ethoxy-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methyl]-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-[[5-ethoxy-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methyl]-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-[[5-ethoxy-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methyl]-1,1-dioxothiolan-3-amine is CCOc1c(CNC2CCS(=O)(=O)C2)c(C)nn1CC(C)C.
What is the InChIKey of N-[[5-ethoxy-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methyl]-1,1-dioxothiolan-3-amine?
The InChIKey is UCJZQKQPAOVNBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O3S/c1-5-21-15-14(12(4)17-18(15)9-11(2)3)8-16-13-6-7-22(19,20)10-13/h11,13,16H,5-10H2,1-4H3.
What are the key properties of N-[[5-ethoxy-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methyl]-1,1-dioxothiolan-3-amine?
N-[[5-ethoxy-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methyl]-1,1-dioxothiolan-3-amine has a molecular weight of 329.47 g/mol, XLogP of 1.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-ethoxy-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methyl]-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 51074630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).