3-bromo-2-(bromomethyl)-N-[3-(trifluoromethoxy)cyclobutyl]pyrazolo[1,5-a]pyrimidine-7-carboxamide

C13H11Br2F3N4O2 — CID 172615126

IUPAC3-bromo-2-(bromomethyl)-N-[3-(trifluoromethoxy)cyclobutyl]pyrazolo[1,5-a]pyrimidine-7-carboxamide
SMILESO=C(NC1CC(OC(F)(F)F)C1)c1ccnc2c(Br)c(CBr)nn12
InChIInChI=1S/C13H11Br2F3N4O2/c14-5-8-10(15)11-19-2-1-9(22(11)21-8)12(23)20-6-3-7(4-6)24-13(16,17)18/h1-2,6-7H,3-5H2,(H,20,23)
InChIKeyJJSLLPJRGUXUCO-UHFFFAOYSA-N
MW472.06 g/mol
LogP3.18
Rot. Bonds4

About 3-bromo-2-(bromomethyl)-N-[3-(trifluoromethoxy)cyclobutyl]pyrazolo[1,5-a]pyrimidine-7-carboxamide

3-bromo-2-(bromomethyl)-N-[3-(trifluoromethoxy)cyclobutyl]pyrazolo[1,5-a]pyrimidine-7-carboxamide (PubChem CID 172615126) has the molecular formula C13H11Br2F3N4O2 and a molecular weight of 472.06 g/mol. Its IUPAC name is 3-bromo-2-(bromomethyl)-N-[3-(trifluoromethoxy)cyclobutyl]pyrazolo[1,5-a]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name3-bromo-2-(bromomethyl)-N-[3-(trifluoromethoxy)cyclobutyl]pyrazolo[1,5-a]pyrimidine-7-carboxamide
PubChem CID172615126
Molecular FormulaC13H11Br2F3N4O2
Molecular Weight472.06 g/mol
Exact Mass469.92
IUPAC Name3-bromo-2-(bromomethyl)-N-[3-(trifluoromethoxy)cyclobutyl]pyrazolo[1,5-a]pyrimidine-7-carboxamide
SMILESO=C(NC1CC(OC(F)(F)F)C1)c1ccnc2c(Br)c(CBr)nn12
InChIInChI=1S/C13H11Br2F3N4O2/c14-5-8-10(15)11-19-2-1-9(22(11)21-8)12(23)20-6-3-7(4-6)24-13(16,17)18/h1-2,6-7H,3-5H2,(H,20,23)
InChIKeyJJSLLPJRGUXUCO-UHFFFAOYSA-N
XLogP3.18
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.06
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-2-(cyclopropylmethoxy)-N-[3-(trifluoromethoxy)cyclobutyl]pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 172615282
3-cyano-2-(hydroxymethyl)-N-[3-(trifluoromethoxy)cyclobutyl]pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 172615446
2-cyclopropyl-7-N-[3-(trifluoromethoxy)cyclobutyl]pyrazolo[1,5-a]pyrimidine-3,7-dicarboxamide
CID 172615470
3-bromo-N-(3,3-difluorocyclobutyl)-2-(1,3-oxazol-2-yl)pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 172615482
7-N-(3,3-difluorocyclobutyl)-2-(propan-2-yloxymethyl)pyrazolo[1,5-a]pyrimidine-3,7-dicarboxamide
CID 172615168
7-N-cyclohexyl-2-(methoxymethyl)pyrazolo[1,5-a]pyrimidine-3,7-dicarboxamide
CID 172615494
7-N-(3,3-difluorocyclobutyl)-2-methylpyrazolo[1,5-a]pyrimidine-3,7-dicarboxamide
CID 172615614
7-N-(2,3-dihydro-1H-inden-2-yl)-2-[(dimethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3,7-dicarboxamide
CID 172615187
N-cyclopropyl-2-ethylsulfonyl-3-[6-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 177236448
N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxamide
CID 126842479
N-cyclopropylpyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 110848067
4-bromo-N-(3-methoxycyclobutyl)-1-methylpyrrole-2-carboxamide
CID 104578412

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(bromomethyl)-N-[3-(trifluoromethoxy)cyclobutyl]pyrazolo[1,5-a]pyrimidine-7-carboxamide?
The IUPAC name of 3-bromo-2-(bromomethyl)-N-[3-(trifluoromethoxy)cyclobutyl]pyrazolo[1,5-a]pyrimidine-7-carboxamide (CID 172615126) is 3-bromo-2-(bromomethyl)-N-[3-(trifluoromethoxy)cyclobutyl]pyrazolo[1,5-a]pyrimidine-7-carboxamide.
What is the SMILES notation for 3-bromo-2-(bromomethyl)-N-[3-(trifluoromethoxy)cyclobutyl]pyrazolo[1,5-a]pyrimidine-7-carboxamide?
The canonical SMILES for 3-bromo-2-(bromomethyl)-N-[3-(trifluoromethoxy)cyclobutyl]pyrazolo[1,5-a]pyrimidine-7-carboxamide is O=C(NC1CC(OC(F)(F)F)C1)c1ccnc2c(Br)c(CBr)nn12.
What is the InChIKey of 3-bromo-2-(bromomethyl)-N-[3-(trifluoromethoxy)cyclobutyl]pyrazolo[1,5-a]pyrimidine-7-carboxamide?
The InChIKey is JJSLLPJRGUXUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Br2F3N4O2/c14-5-8-10(15)11-19-2-1-9(22(11)21-8)12(23)20-6-3-7(4-6)24-13(16,17)18/h1-2,6-7H,3-5H2,(H,20,23).
What are the key properties of 3-bromo-2-(bromomethyl)-N-[3-(trifluoromethoxy)cyclobutyl]pyrazolo[1,5-a]pyrimidine-7-carboxamide?
3-bromo-2-(bromomethyl)-N-[3-(trifluoromethoxy)cyclobutyl]pyrazolo[1,5-a]pyrimidine-7-carboxamide has a molecular weight of 472.06 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(bromomethyl)-N-[3-(trifluoromethoxy)cyclobutyl]pyrazolo[1,5-a]pyrimidine-7-carboxamide is sourced from PubChem (CID 172615126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).