5-butylsulfanyl-1,3-dimethylpyrazol-4-amine

C9H17N3S — CID 43615658

IUPAC5-butylsulfanyl-1,3-dimethylpyrazol-4-amine
SMILESCCCCSc1c(N)c(C)nn1C
InChIInChI=1S/C9H17N3S/c1-4-5-6-13-9-8(10)7(2)11-12(9)3/h4-6,10H2,1-3H3
InChIKeyQMBCTGYVGMNKTO-UHFFFAOYSA-N
MW199.32 g/mol
LogP2.20
Rot. Bonds4

About 5-butylsulfanyl-1,3-dimethylpyrazol-4-amine

5-butylsulfanyl-1,3-dimethylpyrazol-4-amine (PubChem CID 43615658) has the molecular formula C9H17N3S and a molecular weight of 199.32 g/mol. Its IUPAC name is 5-butylsulfanyl-1,3-dimethylpyrazol-4-amine.

Molecular Properties

Compound Name5-butylsulfanyl-1,3-dimethylpyrazol-4-amine
PubChem CID43615658
Molecular FormulaC9H17N3S
Molecular Weight199.32 g/mol
Exact Mass199.11
IUPAC Name5-butylsulfanyl-1,3-dimethylpyrazol-4-amine
SMILESCCCCSc1c(N)c(C)nn1C
InChIInChI=1S/C9H17N3S/c1-4-5-6-13-9-8(10)7(2)11-12(9)3/h4-6,10H2,1-3H3
InChIKeyQMBCTGYVGMNKTO-UHFFFAOYSA-N
XLogP2.20
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.32
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-butylsulfanyl-1,3-dimethylpyrazol-4-amine?
The IUPAC name of 5-butylsulfanyl-1,3-dimethylpyrazol-4-amine (CID 43615658) is 5-butylsulfanyl-1,3-dimethylpyrazol-4-amine.
What is the SMILES notation for 5-butylsulfanyl-1,3-dimethylpyrazol-4-amine?
The canonical SMILES for 5-butylsulfanyl-1,3-dimethylpyrazol-4-amine is CCCCSc1c(N)c(C)nn1C.
What is the InChIKey of 5-butylsulfanyl-1,3-dimethylpyrazol-4-amine?
The InChIKey is QMBCTGYVGMNKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3S/c1-4-5-6-13-9-8(10)7(2)11-12(9)3/h4-6,10H2,1-3H3.
What are the key properties of 5-butylsulfanyl-1,3-dimethylpyrazol-4-amine?
5-butylsulfanyl-1,3-dimethylpyrazol-4-amine has a molecular weight of 199.32 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butylsulfanyl-1,3-dimethylpyrazol-4-amine is sourced from PubChem (CID 43615658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).