N-[(5-butan-2-ylsulfanyl-1,3-dimethylpyrazol-4-yl)methyl]-2-methylpropan-1-amine

C14H27N3S — CID 55238654

IUPACN-[(5-butan-2-ylsulfanyl-1,3-dimethylpyrazol-4-yl)methyl]-2-methylpropan-1-amine
SMILESCCC(C)Sc1c(CNCC(C)C)c(C)nn1C
InChIInChI=1S/C14H27N3S/c1-7-11(4)18-14-13(9-15-8-10(2)3)12(5)16-17(14)6/h10-11,15H,7-9H2,1-6H3
InChIKeyBQUGYPUUIFLVPA-UHFFFAOYSA-N
MW269.46 g/mol
LogP3.36
Rot. Bonds7

About N-[(5-butan-2-ylsulfanyl-1,3-dimethylpyrazol-4-yl)methyl]-2-methylpropan-1-amine

N-[(5-butan-2-ylsulfanyl-1,3-dimethylpyrazol-4-yl)methyl]-2-methylpropan-1-amine (PubChem CID 55238654) has the molecular formula C14H27N3S and a molecular weight of 269.46 g/mol. Its IUPAC name is N-[(5-butan-2-ylsulfanyl-1,3-dimethylpyrazol-4-yl)methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[(5-butan-2-ylsulfanyl-1,3-dimethylpyrazol-4-yl)methyl]-2-methylpropan-1-amine
PubChem CID55238654
Molecular FormulaC14H27N3S
Molecular Weight269.46 g/mol
Exact Mass269.19
IUPAC NameN-[(5-butan-2-ylsulfanyl-1,3-dimethylpyrazol-4-yl)methyl]-2-methylpropan-1-amine
SMILESCCC(C)Sc1c(CNCC(C)C)c(C)nn1C
InChIInChI=1S/C14H27N3S/c1-7-11(4)18-14-13(9-15-8-10(2)3)12(5)16-17(14)6/h10-11,15H,7-9H2,1-6H3
InChIKeyBQUGYPUUIFLVPA-UHFFFAOYSA-N
XLogP3.36
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.46
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(5-butan-2-ylsulfanyl-1,3-dimethylpyrazol-4-yl)methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[(5-butan-2-ylsulfanyl-1,3-dimethylpyrazol-4-yl)methyl]-2-methylpropan-1-amine (CID 55238654) is N-[(5-butan-2-ylsulfanyl-1,3-dimethylpyrazol-4-yl)methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[(5-butan-2-ylsulfanyl-1,3-dimethylpyrazol-4-yl)methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[(5-butan-2-ylsulfanyl-1,3-dimethylpyrazol-4-yl)methyl]-2-methylpropan-1-amine is CCC(C)Sc1c(CNCC(C)C)c(C)nn1C.
What is the InChIKey of N-[(5-butan-2-ylsulfanyl-1,3-dimethylpyrazol-4-yl)methyl]-2-methylpropan-1-amine?
The InChIKey is BQUGYPUUIFLVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3S/c1-7-11(4)18-14-13(9-15-8-10(2)3)12(5)16-17(14)6/h10-11,15H,7-9H2,1-6H3.
What are the key properties of N-[(5-butan-2-ylsulfanyl-1,3-dimethylpyrazol-4-yl)methyl]-2-methylpropan-1-amine?
N-[(5-butan-2-ylsulfanyl-1,3-dimethylpyrazol-4-yl)methyl]-2-methylpropan-1-amine has a molecular weight of 269.46 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-butan-2-ylsulfanyl-1,3-dimethylpyrazol-4-yl)methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 55238654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).