3-bromo-5-phenyl-N-propyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

C17H14BrF3N4O — CID 2058816

IUPAC3-bromo-5-phenyl-N-propyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCCCNC(=O)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Br
InChIInChI=1S/C17H14BrF3N4O/c1-2-8-22-16(26)14-13(18)15-23-11(10-6-4-3-5-7-10)9-12(17(19,20)21)25(15)24-14/h3-7,9H,2,8H2,1H3,(H,22,26)
InChIKeyMERLIBGMSRUKSI-UHFFFAOYSA-N
MW427.22 g/mol
LogP4.32
Rot. Bonds4

About 3-bromo-5-phenyl-N-propyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

3-bromo-5-phenyl-N-propyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 2058816) has the molecular formula C17H14BrF3N4O and a molecular weight of 427.22 g/mol. Its IUPAC name is 3-bromo-5-phenyl-N-propyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name3-bromo-5-phenyl-N-propyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID2058816
Molecular FormulaC17H14BrF3N4O
Molecular Weight427.22 g/mol
Exact Mass426.03
IUPAC Name3-bromo-5-phenyl-N-propyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCCCNC(=O)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Br
InChIInChI=1S/C17H14BrF3N4O/c1-2-8-22-16(26)14-13(18)15-23-11(10-6-4-3-5-7-10)9-12(17(19,20)21)25(15)24-14/h3-7,9H,2,8H2,1H3,(H,22,26)
InChIKeyMERLIBGMSRUKSI-UHFFFAOYSA-N
XLogP4.32
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.22
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-phenyl-N-propyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 3-bromo-5-phenyl-N-propyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 2058816) is 3-bromo-5-phenyl-N-propyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 3-bromo-5-phenyl-N-propyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 3-bromo-5-phenyl-N-propyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is CCCNC(=O)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Br.
What is the InChIKey of 3-bromo-5-phenyl-N-propyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is MERLIBGMSRUKSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrF3N4O/c1-2-8-22-16(26)14-13(18)15-23-11(10-6-4-3-5-7-10)9-12(17(19,20)21)25(15)24-14/h3-7,9H,2,8H2,1H3,(H,22,26).
What are the key properties of 3-bromo-5-phenyl-N-propyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
3-bromo-5-phenyl-N-propyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 427.22 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-phenyl-N-propyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 2058816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).