2-amino-1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]pent-4-en-1-one

C11H16BrN3O2 — CID 114670989

IUPAC2-amino-1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]pent-4-en-1-one
SMILESC=CCC(N)C(=O)c1c(Br)cnn1CCOC
InChIInChI=1S/C11H16BrN3O2/c1-3-4-9(13)11(16)10-8(12)7-14-15(10)5-6-17-2/h3,7,9H,1,4-6,13H2,2H3
InChIKeyJCTQTDPPKADEKE-UHFFFAOYSA-N
MW302.17 g/mol
LogP1.38
Rot. Bonds7

About 2-amino-1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]pent-4-en-1-one

2-amino-1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]pent-4-en-1-one (PubChem CID 114670989) has the molecular formula C11H16BrN3O2 and a molecular weight of 302.17 g/mol. Its IUPAC name is 2-amino-1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]pent-4-en-1-one.

Molecular Properties

Compound Name2-amino-1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]pent-4-en-1-one
PubChem CID114670989
Molecular FormulaC11H16BrN3O2
Molecular Weight302.17 g/mol
Exact Mass301.04
IUPAC Name2-amino-1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]pent-4-en-1-one
SMILESC=CCC(N)C(=O)c1c(Br)cnn1CCOC
InChIInChI=1S/C11H16BrN3O2/c1-3-4-9(13)11(16)10-8(12)7-14-15(10)5-6-17-2/h3,7,9H,1,4-6,13H2,2H3
InChIKeyJCTQTDPPKADEKE-UHFFFAOYSA-N
XLogP1.38
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]pentan-1-one
CID 114668433
2-amino-1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]propan-1-one
CID 114668272
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]but-3-en-1-amine
CID 114660808
3-amino-1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]butan-1-one
CID 114668511
3-amino-1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]pentan-1-one
CID 114671089
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-cyclopropyl-2-hydroxyethanone
CID 103455751
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-cyclopropyl-2-methoxyethanone
CID 114642587
2-amino-1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-methylpropan-1-one
CID 114668734
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-ethoxy-3-methylbutan-1-one
CID 114642571
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethylpropan-1-one
CID 114639308
2-amino-1-(4-methoxy-1-methylpyrazol-5-yl)pent-4-en-1-one
CID 114670977
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethylbutan-1-one
CID 115806154

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]pent-4-en-1-one?
The IUPAC name of 2-amino-1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]pent-4-en-1-one (CID 114670989) is 2-amino-1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]pent-4-en-1-one.
What is the SMILES notation for 2-amino-1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]pent-4-en-1-one?
The canonical SMILES for 2-amino-1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]pent-4-en-1-one is C=CCC(N)C(=O)c1c(Br)cnn1CCOC.
What is the InChIKey of 2-amino-1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]pent-4-en-1-one?
The InChIKey is JCTQTDPPKADEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3O2/c1-3-4-9(13)11(16)10-8(12)7-14-15(10)5-6-17-2/h3,7,9H,1,4-6,13H2,2H3.
What are the key properties of 2-amino-1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]pent-4-en-1-one?
2-amino-1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]pent-4-en-1-one has a molecular weight of 302.17 g/mol, XLogP of 1.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]pent-4-en-1-one is sourced from PubChem (CID 114670989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).