1-methyl-5-(oxan-4-ylsulfanyl)-3-propan-2-ylpyrazol-4-amine

C12H21N3OS — CID 66010812

IUPAC1-methyl-5-(oxan-4-ylsulfanyl)-3-propan-2-ylpyrazol-4-amine
SMILESCC(C)c1nn(C)c(SC2CCOCC2)c1N
InChIInChI=1S/C12H21N3OS/c1-8(2)11-10(13)12(15(3)14-11)17-9-4-6-16-7-5-9/h8-9H,4-7,13H2,1-3H3
InChIKeyPUVTWJVVFQWCLB-UHFFFAOYSA-N
MW255.39 g/mol
LogP2.40
Rot. Bonds3

About 1-methyl-5-(oxan-4-ylsulfanyl)-3-propan-2-ylpyrazol-4-amine

1-methyl-5-(oxan-4-ylsulfanyl)-3-propan-2-ylpyrazol-4-amine (PubChem CID 66010812) has the molecular formula C12H21N3OS and a molecular weight of 255.39 g/mol. Its IUPAC name is 1-methyl-5-(oxan-4-ylsulfanyl)-3-propan-2-ylpyrazol-4-amine.

Molecular Properties

Compound Name1-methyl-5-(oxan-4-ylsulfanyl)-3-propan-2-ylpyrazol-4-amine
PubChem CID66010812
Molecular FormulaC12H21N3OS
Molecular Weight255.39 g/mol
Exact Mass255.14
IUPAC Name1-methyl-5-(oxan-4-ylsulfanyl)-3-propan-2-ylpyrazol-4-amine
SMILESCC(C)c1nn(C)c(SC2CCOCC2)c1N
InChIInChI=1S/C12H21N3OS/c1-8(2)11-10(13)12(15(3)14-11)17-9-4-6-16-7-5-9/h8-9H,4-7,13H2,1-3H3
InChIKeyPUVTWJVVFQWCLB-UHFFFAOYSA-N
XLogP2.40
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.39
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-(oxan-4-ylsulfanyl)-3-propan-2-ylpyrazol-4-amine?
The IUPAC name of 1-methyl-5-(oxan-4-ylsulfanyl)-3-propan-2-ylpyrazol-4-amine (CID 66010812) is 1-methyl-5-(oxan-4-ylsulfanyl)-3-propan-2-ylpyrazol-4-amine.
What is the SMILES notation for 1-methyl-5-(oxan-4-ylsulfanyl)-3-propan-2-ylpyrazol-4-amine?
The canonical SMILES for 1-methyl-5-(oxan-4-ylsulfanyl)-3-propan-2-ylpyrazol-4-amine is CC(C)c1nn(C)c(SC2CCOCC2)c1N.
What is the InChIKey of 1-methyl-5-(oxan-4-ylsulfanyl)-3-propan-2-ylpyrazol-4-amine?
The InChIKey is PUVTWJVVFQWCLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3OS/c1-8(2)11-10(13)12(15(3)14-11)17-9-4-6-16-7-5-9/h8-9H,4-7,13H2,1-3H3.
What are the key properties of 1-methyl-5-(oxan-4-ylsulfanyl)-3-propan-2-ylpyrazol-4-amine?
1-methyl-5-(oxan-4-ylsulfanyl)-3-propan-2-ylpyrazol-4-amine has a molecular weight of 255.39 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(oxan-4-ylsulfanyl)-3-propan-2-ylpyrazol-4-amine is sourced from PubChem (CID 66010812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).