N-[2-(1-methylpyrazol-4-yl)sulfanylpropyl]butan-1-amine

C11H21N3S — CID 62582315

IUPACN-[2-(1-methylpyrazol-4-yl)sulfanylpropyl]butan-1-amine
SMILESCCCCNCC(C)Sc1cnn(C)c1
InChIInChI=1S/C11H21N3S/c1-4-5-6-12-7-10(2)15-11-8-13-14(3)9-11/h8-10,12H,4-7H2,1-3H3
InChIKeyQLYSUAUEKQFAAN-UHFFFAOYSA-N
MW227.38 g/mol
LogP2.29
Rot. Bonds7

About N-[2-(1-methylpyrazol-4-yl)sulfanylpropyl]butan-1-amine

N-[2-(1-methylpyrazol-4-yl)sulfanylpropyl]butan-1-amine (PubChem CID 62582315) has the molecular formula C11H21N3S and a molecular weight of 227.38 g/mol. Its IUPAC name is N-[2-(1-methylpyrazol-4-yl)sulfanylpropyl]butan-1-amine.

Molecular Properties

Compound NameN-[2-(1-methylpyrazol-4-yl)sulfanylpropyl]butan-1-amine
PubChem CID62582315
Molecular FormulaC11H21N3S
Molecular Weight227.38 g/mol
Exact Mass227.15
IUPAC NameN-[2-(1-methylpyrazol-4-yl)sulfanylpropyl]butan-1-amine
SMILESCCCCNCC(C)Sc1cnn(C)c1
InChIInChI=1S/C11H21N3S/c1-4-5-6-12-7-10(2)15-11-8-13-14(3)9-11/h8-10,12H,4-7H2,1-3H3
InChIKeyQLYSUAUEKQFAAN-UHFFFAOYSA-N
XLogP2.29
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.38
LogP ≤ 52.29
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 N-[2-(1-methylpyrazol-4-yl)sulfanylpropyl]butan-1-amine?
The IUPAC name of N-[2-(1-methylpyrazol-4-yl)sulfanylpropyl]butan-1-amine (CID 62582315) is N-[2-(1-methylpyrazol-4-yl)sulfanylpropyl]butan-1-amine.
What is the SMILES notation for N-[2-(1-methylpyrazol-4-yl)sulfanylpropyl]butan-1-amine?
The canonical SMILES for N-[2-(1-methylpyrazol-4-yl)sulfanylpropyl]butan-1-amine is CCCCNCC(C)Sc1cnn(C)c1.
What is the InChIKey of N-[2-(1-methylpyrazol-4-yl)sulfanylpropyl]butan-1-amine?
The InChIKey is QLYSUAUEKQFAAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3S/c1-4-5-6-12-7-10(2)15-11-8-13-14(3)9-11/h8-10,12H,4-7H2,1-3H3.
What are the key properties of N-[2-(1-methylpyrazol-4-yl)sulfanylpropyl]butan-1-amine?
N-[2-(1-methylpyrazol-4-yl)sulfanylpropyl]butan-1-amine has a molecular weight of 227.38 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-methylpyrazol-4-yl)sulfanylpropyl]butan-1-amine is sourced from PubChem (CID 62582315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).