methyl 5-(4-bromophenyl)-4-methylidene-3H-pyrazole-5-carboxylate

C12H11BrN2O2 — CID 102323566

IUPACmethyl 5-(4-bromophenyl)-4-methylidene-3H-pyrazole-5-carboxylate
SMILESC=C1CN=NC1(C(=O)OC)c1ccc(Br)cc1
InChIInChI=1S/C12H11BrN2O2/c1-8-7-14-15-12(8,11(16)17-2)9-3-5-10(13)6-4-9/h3-6H,1,7H2,2H3
InChIKeyAEIXELTYLJILNQ-UHFFFAOYSA-N
MW295.14 g/mol
LogP2.84
Rot. Bonds2

About methyl 5-(4-bromophenyl)-4-methylidene-3H-pyrazole-5-carboxylate

methyl 5-(4-bromophenyl)-4-methylidene-3H-pyrazole-5-carboxylate (PubChem CID 102323566) has the molecular formula C12H11BrN2O2 and a molecular weight of 295.14 g/mol. Its IUPAC name is methyl 5-(4-bromophenyl)-4-methylidene-3H-pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-bromophenyl)-4-methylidene-3H-pyrazole-5-carboxylate
PubChem CID102323566
Molecular FormulaC12H11BrN2O2
Molecular Weight295.14 g/mol
Exact Mass294.00
IUPAC Namemethyl 5-(4-bromophenyl)-4-methylidene-3H-pyrazole-5-carboxylate
SMILESC=C1CN=NC1(C(=O)OC)c1ccc(Br)cc1
InChIInChI=1S/C12H11BrN2O2/c1-8-7-14-15-12(8,11(16)17-2)9-3-5-10(13)6-4-9/h3-6H,1,7H2,2H3
InChIKeyAEIXELTYLJILNQ-UHFFFAOYSA-N
XLogP2.84
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.14
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-bromophenyl)-4-methylidene-3H-pyrazole-5-carboxylate?
The IUPAC name of methyl 5-(4-bromophenyl)-4-methylidene-3H-pyrazole-5-carboxylate (CID 102323566) is methyl 5-(4-bromophenyl)-4-methylidene-3H-pyrazole-5-carboxylate.
What is the SMILES notation for methyl 5-(4-bromophenyl)-4-methylidene-3H-pyrazole-5-carboxylate?
The canonical SMILES for methyl 5-(4-bromophenyl)-4-methylidene-3H-pyrazole-5-carboxylate is C=C1CN=NC1(C(=O)OC)c1ccc(Br)cc1.
What is the InChIKey of methyl 5-(4-bromophenyl)-4-methylidene-3H-pyrazole-5-carboxylate?
The InChIKey is AEIXELTYLJILNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O2/c1-8-7-14-15-12(8,11(16)17-2)9-3-5-10(13)6-4-9/h3-6H,1,7H2,2H3.
What are the key properties of methyl 5-(4-bromophenyl)-4-methylidene-3H-pyrazole-5-carboxylate?
methyl 5-(4-bromophenyl)-4-methylidene-3H-pyrazole-5-carboxylate has a molecular weight of 295.14 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-bromophenyl)-4-methylidene-3H-pyrazole-5-carboxylate is sourced from PubChem (CID 102323566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).