N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-1-methylsulfanylbutan-2-amine

C13H24ClN3S — CID 113494675

IUPACN-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-1-methylsulfanylbutan-2-amine
SMILESCCc1nn(CC)c(CNC(CC)CSC)c1Cl
InChIInChI=1S/C13H24ClN3S/c1-5-10(9-18-4)15-8-12-13(14)11(6-2)16-17(12)7-3/h10,15H,5-9H2,1-4H3
InChIKeyNYDXATNHRZIZCW-UHFFFAOYSA-N
MW289.88 g/mol
LogP3.35
Rot. Bonds8

About N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-1-methylsulfanylbutan-2-amine

N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-1-methylsulfanylbutan-2-amine (PubChem CID 113494675) has the molecular formula C13H24ClN3S and a molecular weight of 289.88 g/mol. Its IUPAC name is N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-1-methylsulfanylbutan-2-amine.

Molecular Properties

Compound NameN-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-1-methylsulfanylbutan-2-amine
PubChem CID113494675
Molecular FormulaC13H24ClN3S
Molecular Weight289.88 g/mol
Exact Mass289.14
IUPAC NameN-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-1-methylsulfanylbutan-2-amine
SMILESCCc1nn(CC)c(CNC(CC)CSC)c1Cl
InChIInChI=1S/C13H24ClN3S/c1-5-10(9-18-4)15-8-12-13(14)11(6-2)16-17(12)7-3/h10,15H,5-9H2,1-4H3
InChIKeyNYDXATNHRZIZCW-UHFFFAOYSA-N
XLogP3.35
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.88
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-chloro-1,3-diethylpyrazol-5-yl)methylamino]-4-methoxybutan-1-ol
CID 106159888
2-[(4-chloro-1,3-diethylpyrazol-5-yl)methylamino]-3-methylbutanamide
CID 106344866
(1R)-N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-1-cycloheptylethanamine
CID 81388662
(1R)-N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-1-(2-fluorophenyl)ethanamine
CID 81375350
3-(4-chloro-1,3-diethylpyrazol-5-yl)-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine
CID 79092735
N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-7-methyloctan-1-amine
CID 107815099
5-[(4-chloro-1,3-diethylpyrazol-5-yl)methylamino]pentan-2-ol
CID 114147580
N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-2-(2-chloroethyl)pentan-1-amine
CID 106117116
1-(4-chloro-1,3-diethylpyrazol-5-yl)-N-ethyloctan-2-amine
CID 105001333
3-[(4-chloro-1,3-diethylpyrazol-5-yl)methylamino]-2,2-dimethylpropan-1-ol
CID 113293882
1-(4-chloro-1,3-diethylpyrazol-5-yl)-N-[[1-(chloromethyl)cyclopropyl]methyl]methanamine
CID 115455672
3-[(4-chloro-1,3-diethylpyrazol-5-yl)methylamino]-2-methylpropane-1,2-diol
CID 66186716

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-1-methylsulfanylbutan-2-amine?
The IUPAC name of N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-1-methylsulfanylbutan-2-amine (CID 113494675) is N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-1-methylsulfanylbutan-2-amine.
What is the SMILES notation for N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-1-methylsulfanylbutan-2-amine?
The canonical SMILES for N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-1-methylsulfanylbutan-2-amine is CCc1nn(CC)c(CNC(CC)CSC)c1Cl.
What is the InChIKey of N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-1-methylsulfanylbutan-2-amine?
The InChIKey is NYDXATNHRZIZCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24ClN3S/c1-5-10(9-18-4)15-8-12-13(14)11(6-2)16-17(12)7-3/h10,15H,5-9H2,1-4H3.
What are the key properties of N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-1-methylsulfanylbutan-2-amine?
N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-1-methylsulfanylbutan-2-amine has a molecular weight of 289.88 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-1-methylsulfanylbutan-2-amine is sourced from PubChem (CID 113494675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).