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

C16H30BrN3 — CID 81017466

IUPAC4-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-2,3-dimethyl-N-(2-methylpropyl)butan-1-amine
SMILESCCc1nn(C)c(CC(C)C(C)CNCC(C)C)c1Br
InChIInChI=1S/C16H30BrN3/c1-7-14-16(17)15(20(6)19-14)8-12(4)13(5)10-18-9-11(2)3/h11-13,18H,7-10H2,1-6H3
InChIKeyZHUCHLNUXAIEGN-UHFFFAOYSA-N
MW344.34 g/mol
LogP3.81
Rot. Bonds8

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

4-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-2,3-dimethyl-N-(2-methylpropyl)butan-1-amine (PubChem CID 81017466) has the molecular formula C16H30BrN3 and a molecular weight of 344.34 g/mol. Its IUPAC name is 4-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-2,3-dimethyl-N-(2-methylpropyl)butan-1-amine.

Molecular Properties

Compound Name4-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-2,3-dimethyl-N-(2-methylpropyl)butan-1-amine
PubChem CID81017466
Molecular FormulaC16H30BrN3
Molecular Weight344.34 g/mol
Exact Mass343.16
IUPAC Name4-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-2,3-dimethyl-N-(2-methylpropyl)butan-1-amine
SMILESCCc1nn(C)c(CC(C)C(C)CNCC(C)C)c1Br
InChIInChI=1S/C16H30BrN3/c1-7-14-16(17)15(20(6)19-14)8-12(4)13(5)10-18-9-11(2)3/h11-13,18H,7-10H2,1-6H3
InChIKeyZHUCHLNUXAIEGN-UHFFFAOYSA-N
XLogP3.81
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.34
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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-[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-(3-bromo-2-methylpropyl)-3-ethyl-1-methylpyrazole
CID 66048082
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-N,3-dimethyl-4-methylsulfanylbutan-2-amine
CID 114221988
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-N-methyl-3-propan-2-yloxypropan-2-amine
CID 105157506
4-bromo-5-(bromomethyl)-3-ethyl-1-methylpyrazole
CID 81223578
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-N-methylhexan-2-amine
CID 79405447
4-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-methyl-N-propan-2-ylbutan-1-amine
CID 81019761
2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3,3-dimethylbutan-1-amine
CID 83138601
3-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-2-cyclopentyl-N-methylpropan-1-amine
CID 112569735
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-N-methylpent-4-en-2-amine
CID 116660678

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-2,3-dimethyl-N-(2-methylpropyl)butan-1-amine?
The IUPAC name of 4-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-2,3-dimethyl-N-(2-methylpropyl)butan-1-amine (CID 81017466) is 4-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-2,3-dimethyl-N-(2-methylpropyl)butan-1-amine.
What is the SMILES notation for 4-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-2,3-dimethyl-N-(2-methylpropyl)butan-1-amine?
The canonical SMILES for 4-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-2,3-dimethyl-N-(2-methylpropyl)butan-1-amine is CCc1nn(C)c(CC(C)C(C)CNCC(C)C)c1Br.
What is the InChIKey of 4-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-2,3-dimethyl-N-(2-methylpropyl)butan-1-amine?
The InChIKey is ZHUCHLNUXAIEGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30BrN3/c1-7-14-16(17)15(20(6)19-14)8-12(4)13(5)10-18-9-11(2)3/h11-13,18H,7-10H2,1-6H3.
What are the key properties of 4-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-2,3-dimethyl-N-(2-methylpropyl)butan-1-amine?
4-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-2,3-dimethyl-N-(2-methylpropyl)butan-1-amine has a molecular weight of 344.34 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-2,3-dimethyl-N-(2-methylpropyl)butan-1-amine is sourced from PubChem (CID 81017466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).