N-[[1,3-dimethyl-5-(oxan-4-ylsulfanyl)pyrazol-4-yl]methyl]ethanamine

C13H23N3OS — CID 63814686

IUPACN-[[1,3-dimethyl-5-(oxan-4-ylsulfanyl)pyrazol-4-yl]methyl]ethanamine
SMILESCCNCc1c(C)nn(C)c1SC1CCOCC1
InChIInChI=1S/C13H23N3OS/c1-4-14-9-12-10(2)15-16(3)13(12)18-11-5-7-17-8-6-11/h11,14H,4-9H2,1-3H3
InChIKeyPTGDJJZINRMNEB-UHFFFAOYSA-N
MW269.41 g/mol
LogP2.11
Rot. Bonds5

About N-[[1,3-dimethyl-5-(oxan-4-ylsulfanyl)pyrazol-4-yl]methyl]ethanamine

N-[[1,3-dimethyl-5-(oxan-4-ylsulfanyl)pyrazol-4-yl]methyl]ethanamine (PubChem CID 63814686) has the molecular formula C13H23N3OS and a molecular weight of 269.41 g/mol. Its IUPAC name is N-[[1,3-dimethyl-5-(oxan-4-ylsulfanyl)pyrazol-4-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[1,3-dimethyl-5-(oxan-4-ylsulfanyl)pyrazol-4-yl]methyl]ethanamine
PubChem CID63814686
Molecular FormulaC13H23N3OS
Molecular Weight269.41 g/mol
Exact Mass269.16
IUPAC NameN-[[1,3-dimethyl-5-(oxan-4-ylsulfanyl)pyrazol-4-yl]methyl]ethanamine
SMILESCCNCc1c(C)nn(C)c1SC1CCOCC1
InChIInChI=1S/C13H23N3OS/c1-4-14-9-12-10(2)15-16(3)13(12)18-11-5-7-17-8-6-11/h11,14H,4-9H2,1-3H3
InChIKeyPTGDJJZINRMNEB-UHFFFAOYSA-N
XLogP2.11
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[1,3-dimethyl-5-(oxan-4-ylsulfanyl)pyrazol-4-yl]methyl]ethanamine?
The IUPAC name of N-[[1,3-dimethyl-5-(oxan-4-ylsulfanyl)pyrazol-4-yl]methyl]ethanamine (CID 63814686) is N-[[1,3-dimethyl-5-(oxan-4-ylsulfanyl)pyrazol-4-yl]methyl]ethanamine.
What is the SMILES notation for N-[[1,3-dimethyl-5-(oxan-4-ylsulfanyl)pyrazol-4-yl]methyl]ethanamine?
The canonical SMILES for N-[[1,3-dimethyl-5-(oxan-4-ylsulfanyl)pyrazol-4-yl]methyl]ethanamine is CCNCc1c(C)nn(C)c1SC1CCOCC1.
What is the InChIKey of N-[[1,3-dimethyl-5-(oxan-4-ylsulfanyl)pyrazol-4-yl]methyl]ethanamine?
The InChIKey is PTGDJJZINRMNEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3OS/c1-4-14-9-12-10(2)15-16(3)13(12)18-11-5-7-17-8-6-11/h11,14H,4-9H2,1-3H3.
What are the key properties of N-[[1,3-dimethyl-5-(oxan-4-ylsulfanyl)pyrazol-4-yl]methyl]ethanamine?
N-[[1,3-dimethyl-5-(oxan-4-ylsulfanyl)pyrazol-4-yl]methyl]ethanamine has a molecular weight of 269.41 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1,3-dimethyl-5-(oxan-4-ylsulfanyl)pyrazol-4-yl]methyl]ethanamine is sourced from PubChem (CID 63814686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).