(E)-4-(4-bromo-1-ethylpyrazol-5-yl)-N-(2-methylpropyl)but-3-en-1-amine

C13H22BrN3 — CID 114666268

IUPAC(E)-4-(4-bromo-1-ethylpyrazol-5-yl)-N-(2-methylpropyl)but-3-en-1-amine
SMILESCCn1ncc(Br)c1/C=C/CCNCC(C)C
InChIInChI=1S/C13H22BrN3/c1-4-17-13(12(14)10-16-17)7-5-6-8-15-9-11(2)3/h5,7,10-11,15H,4,6,8-9H2,1-3H3/b7-5+
InChIKeyWIZZVTYGOZPFMI-FNORWQNLSA-N
MW300.24 g/mol
LogP3.31
Rot. Bonds7

About (E)-4-(4-bromo-1-ethylpyrazol-5-yl)-N-(2-methylpropyl)but-3-en-1-amine

(E)-4-(4-bromo-1-ethylpyrazol-5-yl)-N-(2-methylpropyl)but-3-en-1-amine (PubChem CID 114666268) has the molecular formula C13H22BrN3 and a molecular weight of 300.24 g/mol. Its IUPAC name is (E)-4-(4-bromo-1-ethylpyrazol-5-yl)-N-(2-methylpropyl)but-3-en-1-amine.

Molecular Properties

Compound Name(E)-4-(4-bromo-1-ethylpyrazol-5-yl)-N-(2-methylpropyl)but-3-en-1-amine
PubChem CID114666268
Molecular FormulaC13H22BrN3
Molecular Weight300.24 g/mol
Exact Mass299.10
IUPAC Name(E)-4-(4-bromo-1-ethylpyrazol-5-yl)-N-(2-methylpropyl)but-3-en-1-amine
SMILESCCn1ncc(Br)c1/C=C/CCNCC(C)C
InChIInChI=1S/C13H22BrN3/c1-4-17-13(12(14)10-16-17)7-5-6-8-15-9-11(2)3/h5,7,10-11,15H,4,6,8-9H2,1-3H3/b7-5+
InChIKeyWIZZVTYGOZPFMI-FNORWQNLSA-N
XLogP3.31
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(E)-4-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-ethylbut-3-en-1-amine
CID 114666209
(E)-4-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-(2-methoxyethyl)but-3-en-1-amine
CID 114666292
(E)-4-(4-chloro-1-ethylpyrazol-5-yl)-N-propylbut-3-en-1-amine
CID 114666215
4-bromo-1-ethylpyrazole-5-carbaldehyde
CID 7019417
(Z)-4-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-(2-methylpropyl)pent-3-en-1-amine
CID 114666338
N-[2-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]ethyl]-2-methylpropan-1-amine
CID 114662828
N-[3-(4-bromo-1-propan-2-ylpyrazol-5-yl)propyl]-2-methylpropan-1-amine
CID 114664018
N-[(E)-4-(4-chloro-1-ethylpyrazol-5-yl)but-3-enyl]cyclopropanamine
CID 114666244
(E)-4-chloro-N-(2-methylpropyl)but-3-en-1-amine
CID 107900963
N-(2-methylpropyl)-4-(4-methyl-3-pyridinyl)but-3-en-1-amine
CID 79598791
N-(2-methylpropyl)-5-(2-methyl-1,2,4-triazol-3-yl)pent-3-en-1-amine
CID 79598527
4-(furan-3-yl)-N-(2-methylpropyl)but-3-en-1-amine
CID 79598273

Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-bromo-1-ethylpyrazol-5-yl)-N-(2-methylpropyl)but-3-en-1-amine?
The IUPAC name of (E)-4-(4-bromo-1-ethylpyrazol-5-yl)-N-(2-methylpropyl)but-3-en-1-amine (CID 114666268) is (E)-4-(4-bromo-1-ethylpyrazol-5-yl)-N-(2-methylpropyl)but-3-en-1-amine.
What is the SMILES notation for (E)-4-(4-bromo-1-ethylpyrazol-5-yl)-N-(2-methylpropyl)but-3-en-1-amine?
The canonical SMILES for (E)-4-(4-bromo-1-ethylpyrazol-5-yl)-N-(2-methylpropyl)but-3-en-1-amine is CCn1ncc(Br)c1/C=C/CCNCC(C)C.
What is the InChIKey of (E)-4-(4-bromo-1-ethylpyrazol-5-yl)-N-(2-methylpropyl)but-3-en-1-amine?
The InChIKey is WIZZVTYGOZPFMI-FNORWQNLSA-N. The full InChI is InChI=1S/C13H22BrN3/c1-4-17-13(12(14)10-16-17)7-5-6-8-15-9-11(2)3/h5,7,10-11,15H,4,6,8-9H2,1-3H3/b7-5+.
What are the key properties of (E)-4-(4-bromo-1-ethylpyrazol-5-yl)-N-(2-methylpropyl)but-3-en-1-amine?
(E)-4-(4-bromo-1-ethylpyrazol-5-yl)-N-(2-methylpropyl)but-3-en-1-amine has a molecular weight of 300.24 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 (E)-4-(4-bromo-1-ethylpyrazol-5-yl)-N-(2-methylpropyl)but-3-en-1-amine is sourced from PubChem (CID 114666268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).