N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]pentan-1-amine

C12H23N3S — CID 62579927

IUPACN-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]pentan-1-amine
SMILESCCCCCNCCSc1cc(C)nn1C
InChIInChI=1S/C12H23N3S/c1-4-5-6-7-13-8-9-16-12-10-11(2)14-15(12)3/h10,13H,4-9H2,1-3H3
InChIKeyILMAJCDCAQDPIQ-UHFFFAOYSA-N
MW241.40 g/mol
LogP2.60
Rot. Bonds8

About N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]pentan-1-amine

N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]pentan-1-amine (PubChem CID 62579927) has the molecular formula C12H23N3S and a molecular weight of 241.40 g/mol. Its IUPAC name is N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]pentan-1-amine.

Molecular Properties

Compound NameN-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]pentan-1-amine
PubChem CID62579927
Molecular FormulaC12H23N3S
Molecular Weight241.40 g/mol
Exact Mass241.16
IUPAC NameN-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]pentan-1-amine
SMILESCCCCCNCCSc1cc(C)nn1C
InChIInChI=1S/C12H23N3S/c1-4-5-6-7-13-8-9-16-12-10-11(2)14-15(12)3/h10,13H,4-9H2,1-3H3
InChIKeyILMAJCDCAQDPIQ-UHFFFAOYSA-N
XLogP2.60
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.40
LogP ≤ 52.60
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

N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]pentan-2-amine
CID 62579734
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]octan-1-amine
CID 115573303
N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]aniline
CID 62580476
4-chloro-N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]aniline
CID 55092551
4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methyl-2-(propylamino)butan-1-ol
CID 64806113
1-(2,5-dimethylpyrazol-3-yl)sulfanyl-N-propylpropan-2-amine
CID 64634986
N-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]hexan-1-amine
CID 104604121
4-(2,5-dimethylpyrazol-3-yl)sulfanyl-N-ethylbutan-2-amine
CID 64626816
methyl 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(propylamino)butanoate
CID 55145329
N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]pentan-1-amine
CID 62578341
methyl 4-(2,5-dimethylpyrazol-3-yl)sulfanylbutanoate
CID 62408578
5-[2-(chloromethyl)prop-2-enylsulfanyl]-1,3-dimethylpyrazole
CID 103066291

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]pentan-1-amine?
The IUPAC name of N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]pentan-1-amine (CID 62579927) is N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]pentan-1-amine.
What is the SMILES notation for N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]pentan-1-amine?
The canonical SMILES for N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]pentan-1-amine is CCCCCNCCSc1cc(C)nn1C.
What is the InChIKey of N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]pentan-1-amine?
The InChIKey is ILMAJCDCAQDPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3S/c1-4-5-6-7-13-8-9-16-12-10-11(2)14-15(12)3/h10,13H,4-9H2,1-3H3.
What are the key properties of N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]pentan-1-amine?
N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]pentan-1-amine has a molecular weight of 241.40 g/mol, XLogP of 2.60, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]pentan-1-amine is sourced from PubChem (CID 62579927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).