5-butylsulfanyl-1-methyl-3-propan-2-ylpyrazol-4-amine

C11H21N3S — CID 66011590

IUPAC5-butylsulfanyl-1-methyl-3-propan-2-ylpyrazol-4-amine
SMILESCCCCSc1c(N)c(C(C)C)nn1C
InChIInChI=1S/C11H21N3S/c1-5-6-7-15-11-9(12)10(8(2)3)13-14(11)4/h8H,5-7,12H2,1-4H3
InChIKeyCIFYLFWGNFCTIS-UHFFFAOYSA-N
MW227.38 g/mol
LogP3.02
Rot. Bonds5

About 5-butylsulfanyl-1-methyl-3-propan-2-ylpyrazol-4-amine

5-butylsulfanyl-1-methyl-3-propan-2-ylpyrazol-4-amine (PubChem CID 66011590) has the molecular formula C11H21N3S and a molecular weight of 227.38 g/mol. Its IUPAC name is 5-butylsulfanyl-1-methyl-3-propan-2-ylpyrazol-4-amine.

Molecular Properties

Compound Name5-butylsulfanyl-1-methyl-3-propan-2-ylpyrazol-4-amine
PubChem CID66011590
Molecular FormulaC11H21N3S
Molecular Weight227.38 g/mol
Exact Mass227.15
IUPAC Name5-butylsulfanyl-1-methyl-3-propan-2-ylpyrazol-4-amine
SMILESCCCCSc1c(N)c(C(C)C)nn1C
InChIInChI=1S/C11H21N3S/c1-5-6-7-15-11-9(12)10(8(2)3)13-14(11)4/h8H,5-7,12H2,1-4H3
InChIKeyCIFYLFWGNFCTIS-UHFFFAOYSA-N
XLogP3.02
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.38
LogP ≤ 53.02
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-methyl-3-propan-2-ylpyrazol-4-amine?
The IUPAC name of 5-butylsulfanyl-1-methyl-3-propan-2-ylpyrazol-4-amine (CID 66011590) is 5-butylsulfanyl-1-methyl-3-propan-2-ylpyrazol-4-amine.
What is the SMILES notation for 5-butylsulfanyl-1-methyl-3-propan-2-ylpyrazol-4-amine?
The canonical SMILES for 5-butylsulfanyl-1-methyl-3-propan-2-ylpyrazol-4-amine is CCCCSc1c(N)c(C(C)C)nn1C.
What is the InChIKey of 5-butylsulfanyl-1-methyl-3-propan-2-ylpyrazol-4-amine?
The InChIKey is CIFYLFWGNFCTIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3S/c1-5-6-7-15-11-9(12)10(8(2)3)13-14(11)4/h8H,5-7,12H2,1-4H3.
What are the key properties of 5-butylsulfanyl-1-methyl-3-propan-2-ylpyrazol-4-amine?
5-butylsulfanyl-1-methyl-3-propan-2-ylpyrazol-4-amine has a molecular weight of 227.38 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butylsulfanyl-1-methyl-3-propan-2-ylpyrazol-4-amine is sourced from PubChem (CID 66011590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).