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

C14H26BrN3 — CID 81019761

IUPAC4-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-methyl-N-propan-2-ylbutan-1-amine
SMILESCCc1nn(C)c(CC(C)CCNC(C)C)c1Br
InChIInChI=1S/C14H26BrN3/c1-6-12-14(15)13(18(5)17-12)9-11(4)7-8-16-10(2)3/h10-11,16H,6-9H2,1-5H3
InChIKeyIWTCDMRAHZSIMF-UHFFFAOYSA-N
MW316.29 g/mol
LogP3.31
Rot. Bonds7

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

4-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-methyl-N-propan-2-ylbutan-1-amine (PubChem CID 81019761) has the molecular formula C14H26BrN3 and a molecular weight of 316.29 g/mol. Its IUPAC name is 4-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-methyl-N-propan-2-ylbutan-1-amine.

Molecular Properties

Compound Name4-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-methyl-N-propan-2-ylbutan-1-amine
PubChem CID81019761
Molecular FormulaC14H26BrN3
Molecular Weight316.29 g/mol
Exact Mass315.13
IUPAC Name4-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-methyl-N-propan-2-ylbutan-1-amine
SMILESCCc1nn(C)c(CC(C)CCNC(C)C)c1Br
InChIInChI=1S/C14H26BrN3/c1-6-12-14(15)13(18(5)17-12)9-11(4)7-8-16-10(2)3/h10-11,16H,6-9H2,1-5H3
InChIKeyIWTCDMRAHZSIMF-UHFFFAOYSA-N
XLogP3.31
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.29
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-5-(3-bromo-2-methylpropyl)-3-ethyl-1-methylpyrazole
CID 66048082
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-4-methyl-N-propylhexan-2-amine
CID 104994586
[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-chloro-3-ethyl-1-methylpyrazol-5-yl)-N,3-dimethylbutan-1-amine
CID 81012559
4-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-2,3-dimethyl-N-(2-methylpropyl)butan-1-amine
CID 81017466
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
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)-N,3-dimethyl-4-methylsulfanylbutan-2-amine
CID 114221988
N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-chloro-2-methylbutan-1-amine
CID 66089457
N-[2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(2-methylcyclopentyl)ethyl]propan-1-amine
CID 107189387

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-methyl-N-propan-2-ylbutan-1-amine?
The IUPAC name of 4-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-methyl-N-propan-2-ylbutan-1-amine (CID 81019761) is 4-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-methyl-N-propan-2-ylbutan-1-amine.
What is the SMILES notation for 4-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-methyl-N-propan-2-ylbutan-1-amine?
The canonical SMILES for 4-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-methyl-N-propan-2-ylbutan-1-amine is CCc1nn(C)c(CC(C)CCNC(C)C)c1Br.
What is the InChIKey of 4-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-methyl-N-propan-2-ylbutan-1-amine?
The InChIKey is IWTCDMRAHZSIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26BrN3/c1-6-12-14(15)13(18(5)17-12)9-11(4)7-8-16-10(2)3/h10-11,16H,6-9H2,1-5H3.
What are the key properties of 4-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-methyl-N-propan-2-ylbutan-1-amine?
4-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-methyl-N-propan-2-ylbutan-1-amine has a molecular weight of 316.29 g/mol, XLogP of 3.31, 7 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)-3-methyl-N-propan-2-ylbutan-1-amine is sourced from PubChem (CID 81019761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).