5-(3-methoxypropylsulfanyl)-1,3-dimethylpyrazol-4-amine

C9H17N3OS — CID 63857369

IUPAC5-(3-methoxypropylsulfanyl)-1,3-dimethylpyrazol-4-amine
SMILESCOCCCSc1c(N)c(C)nn1C
InChIInChI=1S/C9H17N3OS/c1-7-8(10)9(12(2)11-7)14-6-4-5-13-3/h4-6,10H2,1-3H3
InChIKeyODKOFNOQIKJYBU-UHFFFAOYSA-N
MW215.32 g/mol
LogP1.44
Rot. Bonds5

About 5-(3-methoxypropylsulfanyl)-1,3-dimethylpyrazol-4-amine

5-(3-methoxypropylsulfanyl)-1,3-dimethylpyrazol-4-amine (PubChem CID 63857369) has the molecular formula C9H17N3OS and a molecular weight of 215.32 g/mol. Its IUPAC name is 5-(3-methoxypropylsulfanyl)-1,3-dimethylpyrazol-4-amine.

Molecular Properties

Compound Name5-(3-methoxypropylsulfanyl)-1,3-dimethylpyrazol-4-amine
PubChem CID63857369
Molecular FormulaC9H17N3OS
Molecular Weight215.32 g/mol
Exact Mass215.11
IUPAC Name5-(3-methoxypropylsulfanyl)-1,3-dimethylpyrazol-4-amine
SMILESCOCCCSc1c(N)c(C)nn1C
InChIInChI=1S/C9H17N3OS/c1-7-8(10)9(12(2)11-7)14-6-4-5-13-3/h4-6,10H2,1-3H3
InChIKeyODKOFNOQIKJYBU-UHFFFAOYSA-N
XLogP1.44
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.32
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methoxypropylsulfanyl)-1,3-dimethylpyrazol-4-amine?
The IUPAC name of 5-(3-methoxypropylsulfanyl)-1,3-dimethylpyrazol-4-amine (CID 63857369) is 5-(3-methoxypropylsulfanyl)-1,3-dimethylpyrazol-4-amine.
What is the SMILES notation for 5-(3-methoxypropylsulfanyl)-1,3-dimethylpyrazol-4-amine?
The canonical SMILES for 5-(3-methoxypropylsulfanyl)-1,3-dimethylpyrazol-4-amine is COCCCSc1c(N)c(C)nn1C.
What is the InChIKey of 5-(3-methoxypropylsulfanyl)-1,3-dimethylpyrazol-4-amine?
The InChIKey is ODKOFNOQIKJYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3OS/c1-7-8(10)9(12(2)11-7)14-6-4-5-13-3/h4-6,10H2,1-3H3.
What are the key properties of 5-(3-methoxypropylsulfanyl)-1,3-dimethylpyrazol-4-amine?
5-(3-methoxypropylsulfanyl)-1,3-dimethylpyrazol-4-amine has a molecular weight of 215.32 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methoxypropylsulfanyl)-1,3-dimethylpyrazol-4-amine is sourced from PubChem (CID 63857369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).