tert-butyl 5-(bromomethyl)-3-(4-chloro-2-pyridinyl)pyrazole-1-carboxylate

C14H15BrClN3O2 — CID 89082780

IUPACtert-butyl 5-(bromomethyl)-3-(4-chloro-2-pyridinyl)pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(-c2cc(Cl)ccn2)cc1CBr
InChIInChI=1S/C14H15BrClN3O2/c1-14(2,3)21-13(20)19-10(8-15)7-12(18-19)11-6-9(16)4-5-17-11/h4-7H,8H2,1-3H3
InChIKeyFRYOVGRWJIALGL-UHFFFAOYSA-N
MW372.65 g/mol
LogP4.28
Rot. Bonds2

About tert-butyl 5-(bromomethyl)-3-(4-chloro-2-pyridinyl)pyrazole-1-carboxylate

tert-butyl 5-(bromomethyl)-3-(4-chloro-2-pyridinyl)pyrazole-1-carboxylate (PubChem CID 89082780) has the molecular formula C14H15BrClN3O2 and a molecular weight of 372.65 g/mol. Its IUPAC name is tert-butyl 5-(bromomethyl)-3-(4-chloro-2-pyridinyl)pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(bromomethyl)-3-(4-chloro-2-pyridinyl)pyrazole-1-carboxylate
PubChem CID89082780
Molecular FormulaC14H15BrClN3O2
Molecular Weight372.65 g/mol
Exact Mass371.00
IUPAC Nametert-butyl 5-(bromomethyl)-3-(4-chloro-2-pyridinyl)pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(-c2cc(Cl)ccn2)cc1CBr
InChIInChI=1S/C14H15BrClN3O2/c1-14(2,3)21-13(20)19-10(8-15)7-12(18-19)11-6-9(16)4-5-17-11/h4-7H,8H2,1-3H3
InChIKeyFRYOVGRWJIALGL-UHFFFAOYSA-N
XLogP4.28
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.65
LogP ≤ 54.28
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-(4-chloro-2-pyridinyl)pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 5-(bromomethyl)-3-(4-chloro-2-pyridinyl)pyrazole-1-carboxylate (CID 89082780) is tert-butyl 5-(bromomethyl)-3-(4-chloro-2-pyridinyl)pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-(bromomethyl)-3-(4-chloro-2-pyridinyl)pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-(bromomethyl)-3-(4-chloro-2-pyridinyl)pyrazole-1-carboxylate is CC(C)(C)OC(=O)n1nc(-c2cc(Cl)ccn2)cc1CBr.
What is the InChIKey of tert-butyl 5-(bromomethyl)-3-(4-chloro-2-pyridinyl)pyrazole-1-carboxylate?
The InChIKey is FRYOVGRWJIALGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrClN3O2/c1-14(2,3)21-13(20)19-10(8-15)7-12(18-19)11-6-9(16)4-5-17-11/h4-7H,8H2,1-3H3.
What are the key properties of tert-butyl 5-(bromomethyl)-3-(4-chloro-2-pyridinyl)pyrazole-1-carboxylate?
tert-butyl 5-(bromomethyl)-3-(4-chloro-2-pyridinyl)pyrazole-1-carboxylate has a molecular weight of 372.65 g/mol, XLogP of 4.28, 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-(4-chloro-2-pyridinyl)pyrazole-1-carboxylate is sourced from PubChem (CID 89082780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).