N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-2-methylsulfinylethanamine

C11H21N3OS — CID 115632431

IUPACN-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-2-methylsulfinylethanamine
SMILESCS(=O)CCNCc1cn[nH]c1C(C)(C)C
InChIInChI=1S/C11H21N3OS/c1-11(2,3)10-9(8-13-14-10)7-12-5-6-16(4)15/h8,12H,5-7H2,1-4H3,(H,13,14)
InChIKeyIDCZYABWRAMQRJ-UHFFFAOYSA-N
MW243.38 g/mol
LogP1.18
Rot. Bonds5

About N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-2-methylsulfinylethanamine

N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-2-methylsulfinylethanamine (PubChem CID 115632431) has the molecular formula C11H21N3OS and a molecular weight of 243.38 g/mol. Its IUPAC name is N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-2-methylsulfinylethanamine.

Molecular Properties

Compound NameN-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-2-methylsulfinylethanamine
PubChem CID115632431
Molecular FormulaC11H21N3OS
Molecular Weight243.38 g/mol
Exact Mass243.14
IUPAC NameN-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-2-methylsulfinylethanamine
SMILESCS(=O)CCNCc1cn[nH]c1C(C)(C)C
InChIInChI=1S/C11H21N3OS/c1-11(2,3)10-9(8-13-14-10)7-12-5-6-16(4)15/h8,12H,5-7H2,1-4H3,(H,13,14)
InChIKeyIDCZYABWRAMQRJ-UHFFFAOYSA-N
XLogP1.18
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.38
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-2-methylsulfinylethanamine?
The IUPAC name of N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-2-methylsulfinylethanamine (CID 115632431) is N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-2-methylsulfinylethanamine.
What is the SMILES notation for N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-2-methylsulfinylethanamine?
The canonical SMILES for N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-2-methylsulfinylethanamine is CS(=O)CCNCc1cn[nH]c1C(C)(C)C.
What is the InChIKey of N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-2-methylsulfinylethanamine?
The InChIKey is IDCZYABWRAMQRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3OS/c1-11(2,3)10-9(8-13-14-10)7-12-5-6-16(4)15/h8,12H,5-7H2,1-4H3,(H,13,14).
What are the key properties of N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-2-methylsulfinylethanamine?
N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-2-methylsulfinylethanamine has a molecular weight of 243.38 g/mol, XLogP of 1.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-2-methylsulfinylethanamine is sourced from PubChem (CID 115632431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).