(1,3-dimethyl-5-pentylsulfanylpyrazol-4-yl)methanamine

C11H21N3S — CID 107751983

IUPAC(1,3-dimethyl-5-pentylsulfanylpyrazol-4-yl)methanamine
SMILESCCCCCSc1c(CN)c(C)nn1C
InChIInChI=1S/C11H21N3S/c1-4-5-6-7-15-11-10(8-12)9(2)13-14(11)3/h4-8,12H2,1-3H3
InChIKeyAJWYJQMNMNPPJK-UHFFFAOYSA-N
MW227.38 g/mol
LogP2.47
Rot. Bonds6

About (1,3-dimethyl-5-pentylsulfanylpyrazol-4-yl)methanamine

(1,3-dimethyl-5-pentylsulfanylpyrazol-4-yl)methanamine (PubChem CID 107751983) has the molecular formula C11H21N3S and a molecular weight of 227.38 g/mol. Its IUPAC name is (1,3-dimethyl-5-pentylsulfanylpyrazol-4-yl)methanamine.

Molecular Properties

Compound Name(1,3-dimethyl-5-pentylsulfanylpyrazol-4-yl)methanamine
PubChem CID107751983
Molecular FormulaC11H21N3S
Molecular Weight227.38 g/mol
Exact Mass227.15
IUPAC Name(1,3-dimethyl-5-pentylsulfanylpyrazol-4-yl)methanamine
SMILESCCCCCSc1c(CN)c(C)nn1C
InChIInChI=1S/C11H21N3S/c1-4-5-6-7-15-11-10(8-12)9(2)13-14(11)3/h4-8,12H2,1-3H3
InChIKeyAJWYJQMNMNPPJK-UHFFFAOYSA-N
XLogP2.47
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.38
LogP ≤ 52.47
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-dimethyl-5-pentylsulfanylpyrazol-4-yl)methanamine?
The IUPAC name of (1,3-dimethyl-5-pentylsulfanylpyrazol-4-yl)methanamine (CID 107751983) is (1,3-dimethyl-5-pentylsulfanylpyrazol-4-yl)methanamine.
What is the SMILES notation for (1,3-dimethyl-5-pentylsulfanylpyrazol-4-yl)methanamine?
The canonical SMILES for (1,3-dimethyl-5-pentylsulfanylpyrazol-4-yl)methanamine is CCCCCSc1c(CN)c(C)nn1C.
What is the InChIKey of (1,3-dimethyl-5-pentylsulfanylpyrazol-4-yl)methanamine?
The InChIKey is AJWYJQMNMNPPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3S/c1-4-5-6-7-15-11-10(8-12)9(2)13-14(11)3/h4-8,12H2,1-3H3.
What are the key properties of (1,3-dimethyl-5-pentylsulfanylpyrazol-4-yl)methanamine?
(1,3-dimethyl-5-pentylsulfanylpyrazol-4-yl)methanamine has a molecular weight of 227.38 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dimethyl-5-pentylsulfanylpyrazol-4-yl)methanamine is sourced from PubChem (CID 107751983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).