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

C13H12BrF3N4O3 — CID 172615208

IUPAC3-bromo-2-(hydroxymethyl)-N-[3-(trifluoromethoxy)cyclobutyl]pyrazolo[1,5-a]pyrimidine-7-carboxamide
SMILESO=C(NC1CC(OC(F)(F)F)C1)c1ccnc2c(Br)c(CO)nn12
InChIInChI=1S/C13H12BrF3N4O3/c14-10-8(5-22)20-21-9(1-2-18-11(10)21)12(23)19-6-3-7(4-6)24-13(15,16)17/h1-2,6-7,22H,3-5H2,(H,19,23)
InChIKeyPLQNOEMIKNXOFT-UHFFFAOYSA-N
MW409.16 g/mol
LogP1.78
Rot. Bonds4

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

3-bromo-2-(hydroxymethyl)-N-[3-(trifluoromethoxy)cyclobutyl]pyrazolo[1,5-a]pyrimidine-7-carboxamide (PubChem CID 172615208) has the molecular formula C13H12BrF3N4O3 and a molecular weight of 409.16 g/mol. Its IUPAC name is 3-bromo-2-(hydroxymethyl)-N-[3-(trifluoromethoxy)cyclobutyl]pyrazolo[1,5-a]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name3-bromo-2-(hydroxymethyl)-N-[3-(trifluoromethoxy)cyclobutyl]pyrazolo[1,5-a]pyrimidine-7-carboxamide
PubChem CID172615208
Molecular FormulaC13H12BrF3N4O3
Molecular Weight409.16 g/mol
Exact Mass408.00
IUPAC Name3-bromo-2-(hydroxymethyl)-N-[3-(trifluoromethoxy)cyclobutyl]pyrazolo[1,5-a]pyrimidine-7-carboxamide
SMILESO=C(NC1CC(OC(F)(F)F)C1)c1ccnc2c(Br)c(CO)nn12
InChIInChI=1S/C13H12BrF3N4O3/c14-10-8(5-22)20-21-9(1-2-18-11(10)21)12(23)19-6-3-7(4-6)24-13(15,16)17/h1-2,6-7,22H,3-5H2,(H,19,23)
InChIKeyPLQNOEMIKNXOFT-UHFFFAOYSA-N
XLogP1.78
TPSA88.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.16
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(hydroxymethyl)-N-[3-(trifluoromethoxy)cyclobutyl]pyrazolo[1,5-a]pyrimidine-7-carboxamide?
The IUPAC name of 3-bromo-2-(hydroxymethyl)-N-[3-(trifluoromethoxy)cyclobutyl]pyrazolo[1,5-a]pyrimidine-7-carboxamide (CID 172615208) is 3-bromo-2-(hydroxymethyl)-N-[3-(trifluoromethoxy)cyclobutyl]pyrazolo[1,5-a]pyrimidine-7-carboxamide.
What is the SMILES notation for 3-bromo-2-(hydroxymethyl)-N-[3-(trifluoromethoxy)cyclobutyl]pyrazolo[1,5-a]pyrimidine-7-carboxamide?
The canonical SMILES for 3-bromo-2-(hydroxymethyl)-N-[3-(trifluoromethoxy)cyclobutyl]pyrazolo[1,5-a]pyrimidine-7-carboxamide is O=C(NC1CC(OC(F)(F)F)C1)c1ccnc2c(Br)c(CO)nn12.
What is the InChIKey of 3-bromo-2-(hydroxymethyl)-N-[3-(trifluoromethoxy)cyclobutyl]pyrazolo[1,5-a]pyrimidine-7-carboxamide?
The InChIKey is PLQNOEMIKNXOFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrF3N4O3/c14-10-8(5-22)20-21-9(1-2-18-11(10)21)12(23)19-6-3-7(4-6)24-13(15,16)17/h1-2,6-7,22H,3-5H2,(H,19,23).
What are the key properties of 3-bromo-2-(hydroxymethyl)-N-[3-(trifluoromethoxy)cyclobutyl]pyrazolo[1,5-a]pyrimidine-7-carboxamide?
3-bromo-2-(hydroxymethyl)-N-[3-(trifluoromethoxy)cyclobutyl]pyrazolo[1,5-a]pyrimidine-7-carboxamide has a molecular weight of 409.16 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(hydroxymethyl)-N-[3-(trifluoromethoxy)cyclobutyl]pyrazolo[1,5-a]pyrimidine-7-carboxamide is sourced from PubChem (CID 172615208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).