1-[3,5-dimethyl-1-(3-methylsulfanylpropyl)pyrazol-4-yl]butan-2-amine

C13H25N3S — CID 113474357

IUPAC1-[3,5-dimethyl-1-(3-methylsulfanylpropyl)pyrazol-4-yl]butan-2-amine
SMILESCCC(N)Cc1c(C)nn(CCCSC)c1C
InChIInChI=1S/C13H25N3S/c1-5-12(14)9-13-10(2)15-16(11(13)3)7-6-8-17-4/h12H,5-9,14H2,1-4H3
InChIKeyWSBYWKZNOLPSNJ-UHFFFAOYSA-N
MW255.43 g/mol
LogP2.53
Rot. Bonds7

About 1-[3,5-dimethyl-1-(3-methylsulfanylpropyl)pyrazol-4-yl]butan-2-amine

1-[3,5-dimethyl-1-(3-methylsulfanylpropyl)pyrazol-4-yl]butan-2-amine (PubChem CID 113474357) has the molecular formula C13H25N3S and a molecular weight of 255.43 g/mol. Its IUPAC name is 1-[3,5-dimethyl-1-(3-methylsulfanylpropyl)pyrazol-4-yl]butan-2-amine.

Molecular Properties

Compound Name1-[3,5-dimethyl-1-(3-methylsulfanylpropyl)pyrazol-4-yl]butan-2-amine
PubChem CID113474357
Molecular FormulaC13H25N3S
Molecular Weight255.43 g/mol
Exact Mass255.18
IUPAC Name1-[3,5-dimethyl-1-(3-methylsulfanylpropyl)pyrazol-4-yl]butan-2-amine
SMILESCCC(N)Cc1c(C)nn(CCCSC)c1C
InChIInChI=1S/C13H25N3S/c1-5-12(14)9-13-10(2)15-16(11(13)3)7-6-8-17-4/h12H,5-9,14H2,1-4H3
InChIKeyWSBYWKZNOLPSNJ-UHFFFAOYSA-N
XLogP2.53
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.43
LogP ≤ 52.53
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 1-[3,5-dimethyl-1-(3-methylsulfanylpropyl)pyrazol-4-yl]butan-2-amine?
The IUPAC name of 1-[3,5-dimethyl-1-(3-methylsulfanylpropyl)pyrazol-4-yl]butan-2-amine (CID 113474357) is 1-[3,5-dimethyl-1-(3-methylsulfanylpropyl)pyrazol-4-yl]butan-2-amine.
What is the SMILES notation for 1-[3,5-dimethyl-1-(3-methylsulfanylpropyl)pyrazol-4-yl]butan-2-amine?
The canonical SMILES for 1-[3,5-dimethyl-1-(3-methylsulfanylpropyl)pyrazol-4-yl]butan-2-amine is CCC(N)Cc1c(C)nn(CCCSC)c1C.
What is the InChIKey of 1-[3,5-dimethyl-1-(3-methylsulfanylpropyl)pyrazol-4-yl]butan-2-amine?
The InChIKey is WSBYWKZNOLPSNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3S/c1-5-12(14)9-13-10(2)15-16(11(13)3)7-6-8-17-4/h12H,5-9,14H2,1-4H3.
What are the key properties of 1-[3,5-dimethyl-1-(3-methylsulfanylpropyl)pyrazol-4-yl]butan-2-amine?
1-[3,5-dimethyl-1-(3-methylsulfanylpropyl)pyrazol-4-yl]butan-2-amine has a molecular weight of 255.43 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-dimethyl-1-(3-methylsulfanylpropyl)pyrazol-4-yl]butan-2-amine is sourced from PubChem (CID 113474357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).