tert-butyl 5-(bromomethyl)-3-(3-cyanophenyl)pyrazole-1-carboxylate

C16H16BrN3O2 — CID 89082829

IUPACtert-butyl 5-(bromomethyl)-3-(3-cyanophenyl)pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(-c2cccc(C#N)c2)cc1CBr
InChIInChI=1S/C16H16BrN3O2/c1-16(2,3)22-15(21)20-13(9-17)8-14(19-20)12-6-4-5-11(7-12)10-18/h4-8H,9H2,1-3H3
InChIKeyACAXBIOSKPETQE-UHFFFAOYSA-N
MW362.23 g/mol
LogP4.10
Rot. Bonds2

About tert-butyl 5-(bromomethyl)-3-(3-cyanophenyl)pyrazole-1-carboxylate

tert-butyl 5-(bromomethyl)-3-(3-cyanophenyl)pyrazole-1-carboxylate (PubChem CID 89082829) has the molecular formula C16H16BrN3O2 and a molecular weight of 362.23 g/mol. Its IUPAC name is tert-butyl 5-(bromomethyl)-3-(3-cyanophenyl)pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(bromomethyl)-3-(3-cyanophenyl)pyrazole-1-carboxylate
PubChem CID89082829
Molecular FormulaC16H16BrN3O2
Molecular Weight362.23 g/mol
Exact Mass361.04
IUPAC Nametert-butyl 5-(bromomethyl)-3-(3-cyanophenyl)pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(-c2cccc(C#N)c2)cc1CBr
InChIInChI=1S/C16H16BrN3O2/c1-16(2,3)22-15(21)20-13(9-17)8-14(19-20)12-6-4-5-11(7-12)10-18/h4-8H,9H2,1-3H3
InChIKeyACAXBIOSKPETQE-UHFFFAOYSA-N
XLogP4.10
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.23
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(bromomethyl)-3-(3-cyanophenyl)pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 5-(bromomethyl)-3-(3-cyanophenyl)pyrazole-1-carboxylate (CID 89082829) is tert-butyl 5-(bromomethyl)-3-(3-cyanophenyl)pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-(bromomethyl)-3-(3-cyanophenyl)pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-(bromomethyl)-3-(3-cyanophenyl)pyrazole-1-carboxylate is CC(C)(C)OC(=O)n1nc(-c2cccc(C#N)c2)cc1CBr.
What is the InChIKey of tert-butyl 5-(bromomethyl)-3-(3-cyanophenyl)pyrazole-1-carboxylate?
The InChIKey is ACAXBIOSKPETQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3O2/c1-16(2,3)22-15(21)20-13(9-17)8-14(19-20)12-6-4-5-11(7-12)10-18/h4-8H,9H2,1-3H3.
What are the key properties of tert-butyl 5-(bromomethyl)-3-(3-cyanophenyl)pyrazole-1-carboxylate?
tert-butyl 5-(bromomethyl)-3-(3-cyanophenyl)pyrazole-1-carboxylate has a molecular weight of 362.23 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(bromomethyl)-3-(3-cyanophenyl)pyrazole-1-carboxylate is sourced from PubChem (CID 89082829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).