1-[5-(3-methoxypropylsulfanyl)-1,3-dimethylpyrazol-4-yl]butan-2-amine

C13H25N3OS — CID 55261510

IUPAC1-[5-(3-methoxypropylsulfanyl)-1,3-dimethylpyrazol-4-yl]butan-2-amine
SMILESCCC(N)Cc1c(C)nn(C)c1SCCCOC
InChIInChI=1S/C13H25N3OS/c1-5-11(14)9-12-10(2)15-16(3)13(12)18-8-6-7-17-4/h11H,5-9,14H2,1-4H3
InChIKeyZXMRJGJYEMCMBD-UHFFFAOYSA-N
MW271.43 g/mol
LogP2.14
Rot. Bonds8

About 1-[5-(3-methoxypropylsulfanyl)-1,3-dimethylpyrazol-4-yl]butan-2-amine

1-[5-(3-methoxypropylsulfanyl)-1,3-dimethylpyrazol-4-yl]butan-2-amine (PubChem CID 55261510) has the molecular formula C13H25N3OS and a molecular weight of 271.43 g/mol. Its IUPAC name is 1-[5-(3-methoxypropylsulfanyl)-1,3-dimethylpyrazol-4-yl]butan-2-amine.

Molecular Properties

Compound Name1-[5-(3-methoxypropylsulfanyl)-1,3-dimethylpyrazol-4-yl]butan-2-amine
PubChem CID55261510
Molecular FormulaC13H25N3OS
Molecular Weight271.43 g/mol
Exact Mass271.17
IUPAC Name1-[5-(3-methoxypropylsulfanyl)-1,3-dimethylpyrazol-4-yl]butan-2-amine
SMILESCCC(N)Cc1c(C)nn(C)c1SCCCOC
InChIInChI=1S/C13H25N3OS/c1-5-11(14)9-12-10(2)15-16(3)13(12)18-8-6-7-17-4/h11H,5-9,14H2,1-4H3
InChIKeyZXMRJGJYEMCMBD-UHFFFAOYSA-N
XLogP2.14
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.43
LogP ≤ 52.14
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 1-[5-(3-methoxypropylsulfanyl)-1,3-dimethylpyrazol-4-yl]butan-2-amine?
The IUPAC name of 1-[5-(3-methoxypropylsulfanyl)-1,3-dimethylpyrazol-4-yl]butan-2-amine (CID 55261510) is 1-[5-(3-methoxypropylsulfanyl)-1,3-dimethylpyrazol-4-yl]butan-2-amine.
What is the SMILES notation for 1-[5-(3-methoxypropylsulfanyl)-1,3-dimethylpyrazol-4-yl]butan-2-amine?
The canonical SMILES for 1-[5-(3-methoxypropylsulfanyl)-1,3-dimethylpyrazol-4-yl]butan-2-amine is CCC(N)Cc1c(C)nn(C)c1SCCCOC.
What is the InChIKey of 1-[5-(3-methoxypropylsulfanyl)-1,3-dimethylpyrazol-4-yl]butan-2-amine?
The InChIKey is ZXMRJGJYEMCMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3OS/c1-5-11(14)9-12-10(2)15-16(3)13(12)18-8-6-7-17-4/h11H,5-9,14H2,1-4H3.
What are the key properties of 1-[5-(3-methoxypropylsulfanyl)-1,3-dimethylpyrazol-4-yl]butan-2-amine?
1-[5-(3-methoxypropylsulfanyl)-1,3-dimethylpyrazol-4-yl]butan-2-amine has a molecular weight of 271.43 g/mol, XLogP of 2.14, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-methoxypropylsulfanyl)-1,3-dimethylpyrazol-4-yl]butan-2-amine is sourced from PubChem (CID 55261510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).