N-[(1-tert-butylpyrazol-4-yl)methyl]-4-methylsulfinylbutan-2-amine

C13H25N3OS — CID 115688222

IUPACN-[(1-tert-butylpyrazol-4-yl)methyl]-4-methylsulfinylbutan-2-amine
SMILESCC(CCS(C)=O)NCc1cnn(C(C)(C)C)c1
InChIInChI=1S/C13H25N3OS/c1-11(6-7-18(5)17)14-8-12-9-15-16(10-12)13(2,3)4/h9-11,14H,6-8H2,1-5H3
InChIKeyJVTWKAKLAWHAEA-UHFFFAOYSA-N
MW271.43 g/mol
LogP1.88
Rot. Bonds6

About N-[(1-tert-butylpyrazol-4-yl)methyl]-4-methylsulfinylbutan-2-amine

N-[(1-tert-butylpyrazol-4-yl)methyl]-4-methylsulfinylbutan-2-amine (PubChem CID 115688222) has the molecular formula C13H25N3OS and a molecular weight of 271.43 g/mol. Its IUPAC name is N-[(1-tert-butylpyrazol-4-yl)methyl]-4-methylsulfinylbutan-2-amine.

Molecular Properties

Compound NameN-[(1-tert-butylpyrazol-4-yl)methyl]-4-methylsulfinylbutan-2-amine
PubChem CID115688222
Molecular FormulaC13H25N3OS
Molecular Weight271.43 g/mol
Exact Mass271.17
IUPAC NameN-[(1-tert-butylpyrazol-4-yl)methyl]-4-methylsulfinylbutan-2-amine
SMILESCC(CCS(C)=O)NCc1cnn(C(C)(C)C)c1
InChIInChI=1S/C13H25N3OS/c1-11(6-7-18(5)17)14-8-12-9-15-16(10-12)13(2,3)4/h9-11,14H,6-8H2,1-5H3
InChIKeyJVTWKAKLAWHAEA-UHFFFAOYSA-N
XLogP1.88
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.43
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1-tert-butylpyrazol-4-yl)methyl]-4-methylsulfinylbutan-2-amine?
The IUPAC name of N-[(1-tert-butylpyrazol-4-yl)methyl]-4-methylsulfinylbutan-2-amine (CID 115688222) is N-[(1-tert-butylpyrazol-4-yl)methyl]-4-methylsulfinylbutan-2-amine.
What is the SMILES notation for N-[(1-tert-butylpyrazol-4-yl)methyl]-4-methylsulfinylbutan-2-amine?
The canonical SMILES for N-[(1-tert-butylpyrazol-4-yl)methyl]-4-methylsulfinylbutan-2-amine is CC(CCS(C)=O)NCc1cnn(C(C)(C)C)c1.
What is the InChIKey of N-[(1-tert-butylpyrazol-4-yl)methyl]-4-methylsulfinylbutan-2-amine?
The InChIKey is JVTWKAKLAWHAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3OS/c1-11(6-7-18(5)17)14-8-12-9-15-16(10-12)13(2,3)4/h9-11,14H,6-8H2,1-5H3.
What are the key properties of N-[(1-tert-butylpyrazol-4-yl)methyl]-4-methylsulfinylbutan-2-amine?
N-[(1-tert-butylpyrazol-4-yl)methyl]-4-methylsulfinylbutan-2-amine has a molecular weight of 271.43 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-tert-butylpyrazol-4-yl)methyl]-4-methylsulfinylbutan-2-amine is sourced from PubChem (CID 115688222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).