tert-butyl 5-(bromomethyl)-6-fluoro-3-oxo-1H-indazole-2-carboxylate

C13H14BrFN2O3 — CID 147126599

IUPACtert-butyl 5-(bromomethyl)-6-fluoro-3-oxo-1H-indazole-2-carboxylate
SMILESCC(C)(C)OC(=O)n1[nH]c2cc(F)c(CBr)cc2c1=O
InChIInChI=1S/C13H14BrFN2O3/c1-13(2,3)20-12(19)17-11(18)8-4-7(6-14)9(15)5-10(8)16-17/h4-5,16H,6H2,1-3H3
InChIKeyBPKAGKDHSNFDMA-UHFFFAOYSA-N
MW345.17 g/mol
LogP3.15
Rot. Bonds1

About tert-butyl 5-(bromomethyl)-6-fluoro-3-oxo-1H-indazole-2-carboxylate

tert-butyl 5-(bromomethyl)-6-fluoro-3-oxo-1H-indazole-2-carboxylate (PubChem CID 147126599) has the molecular formula C13H14BrFN2O3 and a molecular weight of 345.17 g/mol. Its IUPAC name is tert-butyl 5-(bromomethyl)-6-fluoro-3-oxo-1H-indazole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(bromomethyl)-6-fluoro-3-oxo-1H-indazole-2-carboxylate
PubChem CID147126599
Molecular FormulaC13H14BrFN2O3
Molecular Weight345.17 g/mol
Exact Mass344.02
IUPAC Nametert-butyl 5-(bromomethyl)-6-fluoro-3-oxo-1H-indazole-2-carboxylate
SMILESCC(C)(C)OC(=O)n1[nH]c2cc(F)c(CBr)cc2c1=O
InChIInChI=1S/C13H14BrFN2O3/c1-13(2,3)20-12(19)17-11(18)8-4-7(6-14)9(15)5-10(8)16-17/h4-5,16H,6H2,1-3H3
InChIKeyBPKAGKDHSNFDMA-UHFFFAOYSA-N
XLogP3.15
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.17
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 6-(bromomethyl)-7-fluoro-4-oxoquinazoline-3-carboxylate
CID 59283408
tert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(bromomethyl)-7-fluoro-4-oxoquinazoline-3-carboxylate
CID 59490948
tert-butyl 4-[(4-bromo-2-fluorophenyl)methyl]-3-oxopiperazine-1-carboxylate
CID 175880557
tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(bromomethyl)-6-fluoroindazole-1-carboxylate;tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-fluoro-5-methylindazole-1-carboxylate;methane
CID 158555932
tert-butyl 4-[2-(4-bromo-3-fluorophenyl)acetyl]piperazine-1-carboxylate
CID 156792768
tert-butyl 6-bromo-3-oxo-2H-indazole-1-carboxylate
CID 76846196
tert-butyl 4-(bromomethyl)-2-fluorobenzoate
CID 89499454
tert-butyl 4-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carboxylate
CID 46344020
tert-butyl 4-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)piperazine-1-carboxylate
CID 22272977
tert-butyl 4-[(4-chloro-2-fluorophenyl)methyl]piperazine-1-carboxylate
CID 138608922
tert-butyl 3-oxo-6-(3-oxobutylamino)-2H-indazole-1-carboxylate
CID 58936220
tert-butyl 4-[1-[2-(4-chloro-2-fluorophenyl)ethyl]-2-oxo-3-pyridinyl]piperazine-1-carboxylate
CID 155090363

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(bromomethyl)-6-fluoro-3-oxo-1H-indazole-2-carboxylate?
The IUPAC name of tert-butyl 5-(bromomethyl)-6-fluoro-3-oxo-1H-indazole-2-carboxylate (CID 147126599) is tert-butyl 5-(bromomethyl)-6-fluoro-3-oxo-1H-indazole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-(bromomethyl)-6-fluoro-3-oxo-1H-indazole-2-carboxylate?
The canonical SMILES for tert-butyl 5-(bromomethyl)-6-fluoro-3-oxo-1H-indazole-2-carboxylate is CC(C)(C)OC(=O)n1[nH]c2cc(F)c(CBr)cc2c1=O.
What is the InChIKey of tert-butyl 5-(bromomethyl)-6-fluoro-3-oxo-1H-indazole-2-carboxylate?
The InChIKey is BPKAGKDHSNFDMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN2O3/c1-13(2,3)20-12(19)17-11(18)8-4-7(6-14)9(15)5-10(8)16-17/h4-5,16H,6H2,1-3H3.
What are the key properties of tert-butyl 5-(bromomethyl)-6-fluoro-3-oxo-1H-indazole-2-carboxylate?
tert-butyl 5-(bromomethyl)-6-fluoro-3-oxo-1H-indazole-2-carboxylate has a molecular weight of 345.17 g/mol, XLogP of 3.15, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(bromomethyl)-6-fluoro-3-oxo-1H-indazole-2-carboxylate is sourced from PubChem (CID 147126599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).