N-[(2-ethylpyrazol-3-yl)methyl]-5-methylsulfanylpentan-1-amine

C12H23N3S — CID 104923234

IUPACN-[(2-ethylpyrazol-3-yl)methyl]-5-methylsulfanylpentan-1-amine
SMILESCCn1nccc1CNCCCCCSC
InChIInChI=1S/C12H23N3S/c1-3-15-12(7-9-14-15)11-13-8-5-4-6-10-16-2/h7,9,13H,3-6,8,10-11H2,1-2H3
InChIKeyBTXIKYRTVLZCEZ-UHFFFAOYSA-N
MW241.40 g/mol
LogP2.53
Rot. Bonds9

About N-[(2-ethylpyrazol-3-yl)methyl]-5-methylsulfanylpentan-1-amine

N-[(2-ethylpyrazol-3-yl)methyl]-5-methylsulfanylpentan-1-amine (PubChem CID 104923234) has the molecular formula C12H23N3S and a molecular weight of 241.40 g/mol. Its IUPAC name is N-[(2-ethylpyrazol-3-yl)methyl]-5-methylsulfanylpentan-1-amine.

Molecular Properties

Compound NameN-[(2-ethylpyrazol-3-yl)methyl]-5-methylsulfanylpentan-1-amine
PubChem CID104923234
Molecular FormulaC12H23N3S
Molecular Weight241.40 g/mol
Exact Mass241.16
IUPAC NameN-[(2-ethylpyrazol-3-yl)methyl]-5-methylsulfanylpentan-1-amine
SMILESCCn1nccc1CNCCCCCSC
InChIInChI=1S/C12H23N3S/c1-3-15-12(7-9-14-15)11-13-8-5-4-6-10-16-2/h7,9,13H,3-6,8,10-11H2,1-2H3
InChIKeyBTXIKYRTVLZCEZ-UHFFFAOYSA-N
XLogP2.53
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.40
LogP ≤ 52.53
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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Related Compounds

4-methylsulfanyl-N-[(2-propylpyrazol-3-yl)methyl]butan-1-amine
CID 114556165
N-[(2-methylpyrazol-3-yl)methyl]-5-methylsulfanylpentan-1-amine
CID 104923033
N-[(2-ethylpyrazol-3-yl)methyl]-5,5,5-trifluoropentan-1-amine
CID 113334932
N-[(2-ethylpyrazol-3-yl)methyl]-2-methoxyethanamine;hydrochloride
CID 126964497
N-[(2-ethylpyrazol-3-yl)methyl]-3-piperidin-1-ylpropan-1-amine
CID 115761556
5-methoxy-N-[(2-propylpyrazol-3-yl)methyl]pentan-1-amine
CID 114130077
5-[(2-propylpyrazol-3-yl)methylamino]pentan-1-ol
CID 107316767
1-(2-ethylpyrazol-3-yl)-N-[(2-propylpyrazol-3-yl)methyl]methanamine
CID 19625523
N-[(2-ethylpyrazol-3-yl)methyl]-N'-methyl-N'-phenylpropane-1,3-diamine
CID 115761423
2-[2-[(2-ethylpyrazol-3-yl)methylamino]ethoxy]ethanol
CID 75525234
N-[(2-ethylpyrazol-3-yl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine
CID 106396816
1-(2-ethylpyrazol-3-yl)-N-[(1-methylsulfanylcyclopropyl)methyl]methanamine
CID 107267292

Frequently Asked Questions

What is the IUPAC name of N-[(2-ethylpyrazol-3-yl)methyl]-5-methylsulfanylpentan-1-amine?
The IUPAC name of N-[(2-ethylpyrazol-3-yl)methyl]-5-methylsulfanylpentan-1-amine (CID 104923234) is N-[(2-ethylpyrazol-3-yl)methyl]-5-methylsulfanylpentan-1-amine.
What is the SMILES notation for N-[(2-ethylpyrazol-3-yl)methyl]-5-methylsulfanylpentan-1-amine?
The canonical SMILES for N-[(2-ethylpyrazol-3-yl)methyl]-5-methylsulfanylpentan-1-amine is CCn1nccc1CNCCCCCSC.
What is the InChIKey of N-[(2-ethylpyrazol-3-yl)methyl]-5-methylsulfanylpentan-1-amine?
The InChIKey is BTXIKYRTVLZCEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3S/c1-3-15-12(7-9-14-15)11-13-8-5-4-6-10-16-2/h7,9,13H,3-6,8,10-11H2,1-2H3.
What are the key properties of N-[(2-ethylpyrazol-3-yl)methyl]-5-methylsulfanylpentan-1-amine?
N-[(2-ethylpyrazol-3-yl)methyl]-5-methylsulfanylpentan-1-amine has a molecular weight of 241.40 g/mol, XLogP of 2.53, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-ethylpyrazol-3-yl)methyl]-5-methylsulfanylpentan-1-amine is sourced from PubChem (CID 104923234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).