tert-butyl 5-(bromomethyl)-3-(4-fluoro-3-methoxyphenyl)pyrazole-1-carboxylate

C16H18BrFN2O3 — CID 89082864

IUPACtert-butyl 5-(bromomethyl)-3-(4-fluoro-3-methoxyphenyl)pyrazole-1-carboxylate
SMILESCOc1cc(-c2cc(CBr)n(C(=O)OC(C)(C)C)n2)ccc1F
InChIInChI=1S/C16H18BrFN2O3/c1-16(2,3)23-15(21)20-11(9-17)8-13(19-20)10-5-6-12(18)14(7-10)22-4/h5-8H,9H2,1-4H3
InChIKeyHHSOKZWYUYTWNO-UHFFFAOYSA-N
MW385.23 g/mol
LogP4.38
Rot. Bonds3

About tert-butyl 5-(bromomethyl)-3-(4-fluoro-3-methoxyphenyl)pyrazole-1-carboxylate

tert-butyl 5-(bromomethyl)-3-(4-fluoro-3-methoxyphenyl)pyrazole-1-carboxylate (PubChem CID 89082864) has the molecular formula C16H18BrFN2O3 and a molecular weight of 385.23 g/mol. Its IUPAC name is tert-butyl 5-(bromomethyl)-3-(4-fluoro-3-methoxyphenyl)pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(bromomethyl)-3-(4-fluoro-3-methoxyphenyl)pyrazole-1-carboxylate
PubChem CID89082864
Molecular FormulaC16H18BrFN2O3
Molecular Weight385.23 g/mol
Exact Mass384.05
IUPAC Nametert-butyl 5-(bromomethyl)-3-(4-fluoro-3-methoxyphenyl)pyrazole-1-carboxylate
SMILESCOc1cc(-c2cc(CBr)n(C(=O)OC(C)(C)C)n2)ccc1F
InChIInChI=1S/C16H18BrFN2O3/c1-16(2,3)23-15(21)20-11(9-17)8-13(19-20)10-5-6-12(18)14(7-10)22-4/h5-8H,9H2,1-4H3
InChIKeyHHSOKZWYUYTWNO-UHFFFAOYSA-N
XLogP4.38
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.23
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 6-(bromomethyl)-3-(4-fluoro-3-methoxyphenyl)-2-oxopyridine-1-carboxylate
CID 178078738
tert-butyl 5-(bromomethyl)-3-(trifluoromethyl)pyrazole-1-carboxylate
CID 46835609
3-[3-(3,4-dimethoxyphenyl)-1-methoxycarbonylpyrazol-5-yl]propanoic acid
CID 10496918
tert-butyl 5-amino-3-(5-methoxy-3-pyridinyl)pyrazole-1-carboxylate
CID 59333103
tert-butyl 3-[4-(difluoromethoxy)phenyl]-5-methylpyrazole-1-carboxylate
CID 70901572
tert-butyl 3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-6-oxopyridazine-1-carboxylate
CID 59336045
tert-butyl N-[4-(4-fluoro-3-methoxyphenyl)but-3-enyl]carbamate
CID 170490332
2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide
CID 121050162
tert-butyl 4-amino-3-(2-fluoro-4-methoxyphenyl)-5-methylpyrazole-1-carboxylate
CID 42873965
tert-butyl 4-[[4-(3-fluoro-4-methoxyphenyl)imidazole-1-carbonyl]-methylamino]piperidine-1-carboxylate
CID 66713848
tert-butyl (2R)-2-[(4-fluoro-3-methoxybenzoyl)amino]propanoate
CID 80998584
5-(4-fluoro-3-methoxyphenyl)-1,3-thiazole
CID 91229568

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(bromomethyl)-3-(4-fluoro-3-methoxyphenyl)pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 5-(bromomethyl)-3-(4-fluoro-3-methoxyphenyl)pyrazole-1-carboxylate (CID 89082864) is tert-butyl 5-(bromomethyl)-3-(4-fluoro-3-methoxyphenyl)pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-(bromomethyl)-3-(4-fluoro-3-methoxyphenyl)pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-(bromomethyl)-3-(4-fluoro-3-methoxyphenyl)pyrazole-1-carboxylate is COc1cc(-c2cc(CBr)n(C(=O)OC(C)(C)C)n2)ccc1F.
What is the InChIKey of tert-butyl 5-(bromomethyl)-3-(4-fluoro-3-methoxyphenyl)pyrazole-1-carboxylate?
The InChIKey is HHSOKZWYUYTWNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrFN2O3/c1-16(2,3)23-15(21)20-11(9-17)8-13(19-20)10-5-6-12(18)14(7-10)22-4/h5-8H,9H2,1-4H3.
What are the key properties of tert-butyl 5-(bromomethyl)-3-(4-fluoro-3-methoxyphenyl)pyrazole-1-carboxylate?
tert-butyl 5-(bromomethyl)-3-(4-fluoro-3-methoxyphenyl)pyrazole-1-carboxylate has a molecular weight of 385.23 g/mol, XLogP of 4.38, 3 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-fluoro-3-methoxyphenyl)pyrazole-1-carboxylate is sourced from PubChem (CID 89082864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).