5-(3,4-dimethylphenyl)-N-(3-imidazol-1-ylpropyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

C22H21F3N6O — CID 2971138

IUPAC5-(3,4-dimethylphenyl)-N-(3-imidazol-1-ylpropyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCCCn4ccnc4)cc3n2)cc1C
InChIInChI=1S/C22H21F3N6O/c1-14-4-5-16(10-15(14)2)17-11-19(22(23,24)25)31-20(28-17)12-18(29-31)21(32)27-6-3-8-30-9-7-26-13-30/h4-5,7,9-13H,3,6,8H2,1-2H3,(H,27,32)
InChIKeyWMNBSHHOYRSXRQ-UHFFFAOYSA-N
MW442.45 g/mol
LogP4.05
Rot. Bonds6

About 5-(3,4-dimethylphenyl)-N-(3-imidazol-1-ylpropyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

5-(3,4-dimethylphenyl)-N-(3-imidazol-1-ylpropyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 2971138) has the molecular formula C22H21F3N6O and a molecular weight of 442.45 g/mol. Its IUPAC name is 5-(3,4-dimethylphenyl)-N-(3-imidazol-1-ylpropyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name5-(3,4-dimethylphenyl)-N-(3-imidazol-1-ylpropyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID2971138
Molecular FormulaC22H21F3N6O
Molecular Weight442.45 g/mol
Exact Mass442.17
IUPAC Name5-(3,4-dimethylphenyl)-N-(3-imidazol-1-ylpropyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCCCn4ccnc4)cc3n2)cc1C
InChIInChI=1S/C22H21F3N6O/c1-14-4-5-16(10-15(14)2)17-11-19(22(23,24)25)31-20(28-17)12-18(29-31)21(32)27-6-3-8-30-9-7-26-13-30/h4-5,7,9-13H,3,6,8H2,1-2H3,(H,27,32)
InChIKeyWMNBSHHOYRSXRQ-UHFFFAOYSA-N
XLogP4.05
TPSA77.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.45
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethylphenyl)-N-(3-imidazol-1-ylpropyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 5-(3,4-dimethylphenyl)-N-(3-imidazol-1-ylpropyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 2971138) is 5-(3,4-dimethylphenyl)-N-(3-imidazol-1-ylpropyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 5-(3,4-dimethylphenyl)-N-(3-imidazol-1-ylpropyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 5-(3,4-dimethylphenyl)-N-(3-imidazol-1-ylpropyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is Cc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCCCn4ccnc4)cc3n2)cc1C.
What is the InChIKey of 5-(3,4-dimethylphenyl)-N-(3-imidazol-1-ylpropyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is WMNBSHHOYRSXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N6O/c1-14-4-5-16(10-15(14)2)17-11-19(22(23,24)25)31-20(28-17)12-18(29-31)21(32)27-6-3-8-30-9-7-26-13-30/h4-5,7,9-13H,3,6,8H2,1-2H3,(H,27,32).
What are the key properties of 5-(3,4-dimethylphenyl)-N-(3-imidazol-1-ylpropyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
5-(3,4-dimethylphenyl)-N-(3-imidazol-1-ylpropyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 442.45 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethylphenyl)-N-(3-imidazol-1-ylpropyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 2971138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).