3-bromo-N-[(4-fluorophenyl)methyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

C21H13BrF4N4O — CID 1049296

IUPAC3-bromo-N-[(4-fluorophenyl)methyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Br
InChIInChI=1S/C21H13BrF4N4O/c22-17-18(20(31)27-11-12-6-8-14(23)9-7-12)29-30-16(21(24,25)26)10-15(28-19(17)30)13-4-2-1-3-5-13/h1-10H,11H2,(H,27,31)
InChIKeyVEWVZFQWZRCDIC-UHFFFAOYSA-N
MW493.26 g/mol
LogP5.25
Rot. Bonds4

About 3-bromo-N-[(4-fluorophenyl)methyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

3-bromo-N-[(4-fluorophenyl)methyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 1049296) has the molecular formula C21H13BrF4N4O and a molecular weight of 493.26 g/mol. Its IUPAC name is 3-bromo-N-[(4-fluorophenyl)methyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name3-bromo-N-[(4-fluorophenyl)methyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID1049296
Molecular FormulaC21H13BrF4N4O
Molecular Weight493.26 g/mol
Exact Mass492.02
IUPAC Name3-bromo-N-[(4-fluorophenyl)methyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Br
InChIInChI=1S/C21H13BrF4N4O/c22-17-18(20(31)27-11-12-6-8-14(23)9-7-12)29-30-16(21(24,25)26)10-15(28-19(17)30)13-4-2-1-3-5-13/h1-10H,11H2,(H,27,31)
InChIKeyVEWVZFQWZRCDIC-UHFFFAOYSA-N
XLogP5.25
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.26
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(4-fluorophenyl)methyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 3-bromo-N-[(4-fluorophenyl)methyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 1049296) is 3-bromo-N-[(4-fluorophenyl)methyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 3-bromo-N-[(4-fluorophenyl)methyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 3-bromo-N-[(4-fluorophenyl)methyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is O=C(NCc1ccc(F)cc1)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Br.
What is the InChIKey of 3-bromo-N-[(4-fluorophenyl)methyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is VEWVZFQWZRCDIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13BrF4N4O/c22-17-18(20(31)27-11-12-6-8-14(23)9-7-12)29-30-16(21(24,25)26)10-15(28-19(17)30)13-4-2-1-3-5-13/h1-10H,11H2,(H,27,31).
What are the key properties of 3-bromo-N-[(4-fluorophenyl)methyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
3-bromo-N-[(4-fluorophenyl)methyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 493.26 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(4-fluorophenyl)methyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 1049296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).