1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-4-methyl-N-propylhexan-2-amine

C16H30BrN3 — CID 104994586

IUPAC1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-4-methyl-N-propylhexan-2-amine
SMILESCCCNC(Cc1c(Br)c(CC)nn1C)CC(C)CC
InChIInChI=1S/C16H30BrN3/c1-6-9-18-13(10-12(4)7-2)11-15-16(17)14(8-3)19-20(15)5/h12-13,18H,6-11H2,1-5H3
InChIKeyRMMDPTMIPBRQIE-UHFFFAOYSA-N
MW344.34 g/mol
LogP4.09
Rot. Bonds9

About 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-4-methyl-N-propylhexan-2-amine

1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-4-methyl-N-propylhexan-2-amine (PubChem CID 104994586) has the molecular formula C16H30BrN3 and a molecular weight of 344.34 g/mol. Its IUPAC name is 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-4-methyl-N-propylhexan-2-amine.

Molecular Properties

Compound Name1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-4-methyl-N-propylhexan-2-amine
PubChem CID104994586
Molecular FormulaC16H30BrN3
Molecular Weight344.34 g/mol
Exact Mass343.16
IUPAC Name1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-4-methyl-N-propylhexan-2-amine
SMILESCCCNC(Cc1c(Br)c(CC)nn1C)CC(C)CC
InChIInChI=1S/C16H30BrN3/c1-6-9-18-13(10-12(4)7-2)11-15-16(17)14(8-3)19-20(15)5/h12-13,18H,6-11H2,1-5H3
InChIKeyRMMDPTMIPBRQIE-UHFFFAOYSA-N
XLogP4.09
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.34
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-ethyl-4-methylhexan-2-amine
CID 104998438
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-ethoxy-N-propylpentan-2-amine
CID 116717324
4-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-methyl-N-propan-2-ylbutan-1-amine
CID 81019761
4-bromo-5-(3-bromo-2-methylpropyl)-3-ethyl-1-methylpyrazole
CID 66048082
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-N-methylhexan-2-amine
CID 79405447
4-methyl-1-(1-methylindazol-3-yl)-N-propylhexan-2-amine
CID 105001229
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-N-methyl-3-propan-2-yloxypropan-2-amine
CID 105157506
N-[2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(2-methylcyclopentyl)ethyl]propan-1-amine
CID 107189387
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-4-ethoxy-N-ethylbutan-2-amine
CID 105157642
[1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-methylbutan-2-yl]hydrazine
CID 105199615
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-N-methylpent-4-en-2-amine
CID 116660678
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-N,3-dimethyl-4-methylsulfanylbutan-2-amine
CID 114221988

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-4-methyl-N-propylhexan-2-amine?
The IUPAC name of 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-4-methyl-N-propylhexan-2-amine (CID 104994586) is 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-4-methyl-N-propylhexan-2-amine.
What is the SMILES notation for 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-4-methyl-N-propylhexan-2-amine?
The canonical SMILES for 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-4-methyl-N-propylhexan-2-amine is CCCNC(Cc1c(Br)c(CC)nn1C)CC(C)CC.
What is the InChIKey of 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-4-methyl-N-propylhexan-2-amine?
The InChIKey is RMMDPTMIPBRQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30BrN3/c1-6-9-18-13(10-12(4)7-2)11-15-16(17)14(8-3)19-20(15)5/h12-13,18H,6-11H2,1-5H3.
What are the key properties of 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-4-methyl-N-propylhexan-2-amine?
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-4-methyl-N-propylhexan-2-amine has a molecular weight of 344.34 g/mol, XLogP of 4.09, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-4-methyl-N-propylhexan-2-amine is sourced from PubChem (CID 104994586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).