N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

C16H14BrF5N6O — CID 19455980

IUPACN-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCCn1ncc(Br)c1CNC(=O)c1cc2nc(C)cc(C(F)(F)C(F)(F)F)n2n1
InChIInChI=1S/C16H14BrF5N6O/c1-3-27-11(9(17)6-24-27)7-23-14(29)10-5-13-25-8(2)4-12(28(13)26-10)15(18,19)16(20,21)22/h4-6H,3,7H2,1-2H3,(H,23,29)
InChIKeyVXPFQNQQIRHUMC-UHFFFAOYSA-N
MW481.22 g/mol
LogP3.60
Rot. Bonds5

About N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 19455980) has the molecular formula C16H14BrF5N6O and a molecular weight of 481.22 g/mol. Its IUPAC name is N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID19455980
Molecular FormulaC16H14BrF5N6O
Molecular Weight481.22 g/mol
Exact Mass480.03
IUPAC NameN-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCCn1ncc(Br)c1CNC(=O)c1cc2nc(C)cc(C(F)(F)C(F)(F)F)n2n1
InChIInChI=1S/C16H14BrF5N6O/c1-3-27-11(9(17)6-24-27)7-23-14(29)10-5-13-25-8(2)4-12(28(13)26-10)15(18,19)16(20,21)22/h4-6H,3,7H2,1-2H3,(H,23,29)
InChIKeyVXPFQNQQIRHUMC-UHFFFAOYSA-N
XLogP3.60
TPSA77.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.22
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19455773
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-5-naphthalen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19324686
N-[(2-ethylpyrazol-3-yl)methyl]-N,5-dimethyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19441024
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19296464
5-methyl-N-(1-methylpyrazol-3-yl)-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19455941
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-5-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19322654
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19322656
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-N,5-dimethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19440917
N-butyl-7-[chloro(difluoro)methyl]-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19459795
N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19455856
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-2,2,3,3,4,4,4-heptafluorobutanamide
CID 19323090
5-methyl-7-(1,1,2,2,2-pentafluoroethyl)-N-[4-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19455760

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 19455980) is N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is CCn1ncc(Br)c1CNC(=O)c1cc2nc(C)cc(C(F)(F)C(F)(F)F)n2n1.
What is the InChIKey of N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is VXPFQNQQIRHUMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrF5N6O/c1-3-27-11(9(17)6-24-27)7-23-14(29)10-5-13-25-8(2)4-12(28(13)26-10)15(18,19)16(20,21)22/h4-6H,3,7H2,1-2H3,(H,23,29).
What are the key properties of N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 481.22 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 19455980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).