ethane;2-[4-(2-ethylbutylsulfanyl)-5-methylpyrazol-1-yl]ethanamine

C14H29N3S — CID 142262157

IUPACethane;2-[4-(2-ethylbutylsulfanyl)-5-methylpyrazol-1-yl]ethanamine
SMILESCC.CCC(CC)CSc1cnn(CCN)c1C
InChIInChI=1S/C12H23N3S.C2H6/c1-4-11(5-2)9-16-12-8-14-15(7-6-13)10(12)3;1-2/h8,11H,4-7,9,13H2,1-3H3;1-2H3
InChIKeyNJQXYBMLKBFLLS-UHFFFAOYSA-N
MW271.47 g/mol
LogP3.70
Rot. Bonds7

About ethane;2-[4-(2-ethylbutylsulfanyl)-5-methylpyrazol-1-yl]ethanamine

ethane;2-[4-(2-ethylbutylsulfanyl)-5-methylpyrazol-1-yl]ethanamine (PubChem CID 142262157) has the molecular formula C14H29N3S and a molecular weight of 271.47 g/mol. Its IUPAC name is ethane;2-[4-(2-ethylbutylsulfanyl)-5-methylpyrazol-1-yl]ethanamine.

Molecular Properties

Compound Nameethane;2-[4-(2-ethylbutylsulfanyl)-5-methylpyrazol-1-yl]ethanamine
PubChem CID142262157
Molecular FormulaC14H29N3S
Molecular Weight271.47 g/mol
Exact Mass271.21
IUPAC Nameethane;2-[4-(2-ethylbutylsulfanyl)-5-methylpyrazol-1-yl]ethanamine
SMILESCC.CCC(CC)CSc1cnn(CCN)c1C
InChIInChI=1S/C12H23N3S.C2H6/c1-4-11(5-2)9-16-12-8-14-15(7-6-13)10(12)3;1-2/h8,11H,4-7,9,13H2,1-3H3;1-2H3
InChIKeyNJQXYBMLKBFLLS-UHFFFAOYSA-N
XLogP3.70
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.47
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethane;2-[4-(2-ethylbutylsulfanyl)-5-methylpyrazol-1-yl]ethanamine?
The IUPAC name of ethane;2-[4-(2-ethylbutylsulfanyl)-5-methylpyrazol-1-yl]ethanamine (CID 142262157) is ethane;2-[4-(2-ethylbutylsulfanyl)-5-methylpyrazol-1-yl]ethanamine.
What is the SMILES notation for ethane;2-[4-(2-ethylbutylsulfanyl)-5-methylpyrazol-1-yl]ethanamine?
The canonical SMILES for ethane;2-[4-(2-ethylbutylsulfanyl)-5-methylpyrazol-1-yl]ethanamine is CC.CCC(CC)CSc1cnn(CCN)c1C.
What is the InChIKey of ethane;2-[4-(2-ethylbutylsulfanyl)-5-methylpyrazol-1-yl]ethanamine?
The InChIKey is NJQXYBMLKBFLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3S.C2H6/c1-4-11(5-2)9-16-12-8-14-15(7-6-13)10(12)3;1-2/h8,11H,4-7,9,13H2,1-3H3;1-2H3.
What are the key properties of ethane;2-[4-(2-ethylbutylsulfanyl)-5-methylpyrazol-1-yl]ethanamine?
ethane;2-[4-(2-ethylbutylsulfanyl)-5-methylpyrazol-1-yl]ethanamine has a molecular weight of 271.47 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[4-(2-ethylbutylsulfanyl)-5-methylpyrazol-1-yl]ethanamine is sourced from PubChem (CID 142262157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).