2-iminoethyl 4-bromo-5-(prop-2-enoyloxymethyl)-1H-pyrazole-3-carboxylate

C10H10BrN3O4 — CID 149446294

IUPAC2-iminoethyl 4-bromo-5-(prop-2-enoyloxymethyl)-1H-pyrazole-3-carboxylate
SMILES[H]/N=C/COC(=O)c1n[nH]c(COC(=O)C=C)c1Br
InChIInChI=1S/C10H10BrN3O4/c1-2-7(15)18-5-6-8(11)9(14-13-6)10(16)17-4-3-12/h2-3,12H,1,4-5H2,(H,13,14)/b12-3+
InChIKeyYWTHYRJTUGGXKB-KGVSQERTSA-N
MW316.11 g/mol
LogP1.21
Rot. Bonds6

About 2-iminoethyl 4-bromo-5-(prop-2-enoyloxymethyl)-1H-pyrazole-3-carboxylate

2-iminoethyl 4-bromo-5-(prop-2-enoyloxymethyl)-1H-pyrazole-3-carboxylate (PubChem CID 149446294) has the molecular formula C10H10BrN3O4 and a molecular weight of 316.11 g/mol. Its IUPAC name is 2-iminoethyl 4-bromo-5-(prop-2-enoyloxymethyl)-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Name2-iminoethyl 4-bromo-5-(prop-2-enoyloxymethyl)-1H-pyrazole-3-carboxylate
PubChem CID149446294
Molecular FormulaC10H10BrN3O4
Molecular Weight316.11 g/mol
Exact Mass314.99
IUPAC Name2-iminoethyl 4-bromo-5-(prop-2-enoyloxymethyl)-1H-pyrazole-3-carboxylate
SMILES[H]/N=C/COC(=O)c1n[nH]c(COC(=O)C=C)c1Br
InChIInChI=1S/C10H10BrN3O4/c1-2-7(15)18-5-6-8(11)9(14-13-6)10(16)17-4-3-12/h2-3,12H,1,4-5H2,(H,13,14)/b12-3+
InChIKeyYWTHYRJTUGGXKB-KGVSQERTSA-N
XLogP1.21
TPSA105.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.11
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-iminoethyl 4-bromo-5-(prop-2-enoyloxymethyl)-1H-pyrazole-3-carboxylate?
The IUPAC name of 2-iminoethyl 4-bromo-5-(prop-2-enoyloxymethyl)-1H-pyrazole-3-carboxylate (CID 149446294) is 2-iminoethyl 4-bromo-5-(prop-2-enoyloxymethyl)-1H-pyrazole-3-carboxylate.
What is the SMILES notation for 2-iminoethyl 4-bromo-5-(prop-2-enoyloxymethyl)-1H-pyrazole-3-carboxylate?
The canonical SMILES for 2-iminoethyl 4-bromo-5-(prop-2-enoyloxymethyl)-1H-pyrazole-3-carboxylate is [H]/N=C/COC(=O)c1n[nH]c(COC(=O)C=C)c1Br.
What is the InChIKey of 2-iminoethyl 4-bromo-5-(prop-2-enoyloxymethyl)-1H-pyrazole-3-carboxylate?
The InChIKey is YWTHYRJTUGGXKB-KGVSQERTSA-N. The full InChI is InChI=1S/C10H10BrN3O4/c1-2-7(15)18-5-6-8(11)9(14-13-6)10(16)17-4-3-12/h2-3,12H,1,4-5H2,(H,13,14)/b12-3+.
What are the key properties of 2-iminoethyl 4-bromo-5-(prop-2-enoyloxymethyl)-1H-pyrazole-3-carboxylate?
2-iminoethyl 4-bromo-5-(prop-2-enoyloxymethyl)-1H-pyrazole-3-carboxylate has a molecular weight of 316.11 g/mol, XLogP of 1.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iminoethyl 4-bromo-5-(prop-2-enoyloxymethyl)-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 149446294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).