1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-N,3-dimethyl-4-methylsulfanylbutan-2-amine

C13H24BrN3S — CID 114221988

IUPAC1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-N,3-dimethyl-4-methylsulfanylbutan-2-amine
SMILESCCc1nn(C)c(CC(NC)C(C)CSC)c1Br
InChIInChI=1S/C13H24BrN3S/c1-6-10-13(14)12(17(4)16-10)7-11(15-3)9(2)8-18-5/h9,11,15H,6-8H2,1-5H3
InChIKeyHRGUGPNYTQKCMW-UHFFFAOYSA-N
MW334.33 g/mol
LogP2.87
Rot. Bonds7

About 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-N,3-dimethyl-4-methylsulfanylbutan-2-amine

1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-N,3-dimethyl-4-methylsulfanylbutan-2-amine (PubChem CID 114221988) has the molecular formula C13H24BrN3S and a molecular weight of 334.33 g/mol. Its IUPAC name is 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-N,3-dimethyl-4-methylsulfanylbutan-2-amine.

Molecular Properties

Compound Name1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-N,3-dimethyl-4-methylsulfanylbutan-2-amine
PubChem CID114221988
Molecular FormulaC13H24BrN3S
Molecular Weight334.33 g/mol
Exact Mass333.09
IUPAC Name1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-N,3-dimethyl-4-methylsulfanylbutan-2-amine
SMILESCCc1nn(C)c(CC(NC)C(C)CSC)c1Br
InChIInChI=1S/C13H24BrN3S/c1-6-10-13(14)12(17(4)16-10)7-11(15-3)9(2)8-18-5/h9,11,15H,6-8H2,1-5H3
InChIKeyHRGUGPNYTQKCMW-UHFFFAOYSA-N
XLogP2.87
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-methylbutan-2-yl]hydrazine
CID 105199615
4-bromo-5-(3-bromo-2-methylpropyl)-3-ethyl-1-methylpyrazole
CID 66048082
[1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-ethylpentan-2-yl]hydrazine
CID 105314862
4-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-2,3-dimethyl-N-(2-methylpropyl)butan-1-amine
CID 81017466
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-N-methyl-3-propan-2-yloxypropan-2-amine
CID 105157506
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-N-methylhexan-2-amine
CID 79405447
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-N,3-dimethylhexan-2-amine
CID 105000170
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-2-N,3-N,3-N,3-tetramethylbutane-2,3-diamine
CID 79053897
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-N-methylpent-4-en-2-amine
CID 116660678
4-bromo-5-[2-(chloromethyl)-3-methylbutyl]-3-ethyl-1-methylpyrazole
CID 66036122
4-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-2,3-dimethylbutanoic acid
CID 81009375
4-bromo-5-(bromomethyl)-3-ethyl-1-methylpyrazole
CID 81223578

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-N,3-dimethyl-4-methylsulfanylbutan-2-amine?
The IUPAC name of 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-N,3-dimethyl-4-methylsulfanylbutan-2-amine (CID 114221988) is 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-N,3-dimethyl-4-methylsulfanylbutan-2-amine.
What is the SMILES notation for 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-N,3-dimethyl-4-methylsulfanylbutan-2-amine?
The canonical SMILES for 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-N,3-dimethyl-4-methylsulfanylbutan-2-amine is CCc1nn(C)c(CC(NC)C(C)CSC)c1Br.
What is the InChIKey of 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-N,3-dimethyl-4-methylsulfanylbutan-2-amine?
The InChIKey is HRGUGPNYTQKCMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24BrN3S/c1-6-10-13(14)12(17(4)16-10)7-11(15-3)9(2)8-18-5/h9,11,15H,6-8H2,1-5H3.
What are the key properties of 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-N,3-dimethyl-4-methylsulfanylbutan-2-amine?
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-N,3-dimethyl-4-methylsulfanylbutan-2-amine has a molecular weight of 334.33 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-N,3-dimethyl-4-methylsulfanylbutan-2-amine is sourced from PubChem (CID 114221988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).