N-[2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(1,4-dithian-2-yl)ethyl]propan-1-amine

C15H26BrN3S2 — CID 79961283

IUPACN-[2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(1,4-dithian-2-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1c(Br)c(C)nn1CC)C1CSCCS1
InChIInChI=1S/C15H26BrN3S2/c1-4-6-17-12(14-10-20-7-8-21-14)9-13-15(16)11(3)18-19(13)5-2/h12,14,17H,4-10H2,1-3H3
InChIKeyDOTUYJFVKTYGRU-UHFFFAOYSA-N
MW392.43 g/mol
LogP3.73
Rot. Bonds7

About N-[2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(1,4-dithian-2-yl)ethyl]propan-1-amine

N-[2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(1,4-dithian-2-yl)ethyl]propan-1-amine (PubChem CID 79961283) has the molecular formula C15H26BrN3S2 and a molecular weight of 392.43 g/mol. Its IUPAC name is N-[2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(1,4-dithian-2-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(1,4-dithian-2-yl)ethyl]propan-1-amine
PubChem CID79961283
Molecular FormulaC15H26BrN3S2
Molecular Weight392.43 g/mol
Exact Mass391.08
IUPAC NameN-[2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(1,4-dithian-2-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1c(Br)c(C)nn1CC)C1CSCCS1
InChIInChI=1S/C15H26BrN3S2/c1-4-6-17-12(14-10-20-7-8-21-14)9-13-15(16)11(3)18-19(13)5-2/h12,14,17H,4-10H2,1-3H3
InChIKeyDOTUYJFVKTYGRU-UHFFFAOYSA-N
XLogP3.73
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(1,4-dithian-2-yl)-N-ethylethanamine
CID 79966412
2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(1,4-dithian-2-yl)-N-methylethanamine
CID 79965769
N-[2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(2-methylcyclopentyl)ethyl]propan-1-amine
CID 107189541
N-[2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(1,4-dithian-2-yl)ethyl]propan-1-amine
CID 79961284
N-[2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(2-methyloxolan-3-yl)ethyl]propan-1-amine
CID 104998263
N-[2-(2,5-dimethylpyrazol-3-yl)-1-(1,4-dithian-2-yl)ethyl]propan-1-amine
CID 79965376
N-[1-(1,4-dithian-2-yl)-2-(2-methyltetrazol-5-yl)ethyl]propan-1-amine
CID 107050245
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methylsulfonyl-N-propylpropan-2-amine
CID 115649886
N-[1-(1,4-dithian-2-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethyl]propan-1-amine
CID 79966820
[2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethyl]hydrazine
CID 103347216
N-[1-(1,4-dithian-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethyl]propan-1-amine
CID 79961270
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-propyloctan-2-amine
CID 104998184

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(1,4-dithian-2-yl)ethyl]propan-1-amine?
The IUPAC name of N-[2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(1,4-dithian-2-yl)ethyl]propan-1-amine (CID 79961283) is N-[2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(1,4-dithian-2-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(1,4-dithian-2-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(1,4-dithian-2-yl)ethyl]propan-1-amine is CCCNC(Cc1c(Br)c(C)nn1CC)C1CSCCS1.
What is the InChIKey of N-[2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(1,4-dithian-2-yl)ethyl]propan-1-amine?
The InChIKey is DOTUYJFVKTYGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26BrN3S2/c1-4-6-17-12(14-10-20-7-8-21-14)9-13-15(16)11(3)18-19(13)5-2/h12,14,17H,4-10H2,1-3H3.
What are the key properties of N-[2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(1,4-dithian-2-yl)ethyl]propan-1-amine?
N-[2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(1,4-dithian-2-yl)ethyl]propan-1-amine has a molecular weight of 392.43 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(1,4-dithian-2-yl)ethyl]propan-1-amine is sourced from PubChem (CID 79961283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).