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

C21H19F3N6O2 — CID 3678798

IUPACN-(3-imidazol-1-ylpropyl)-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCOc1cccc(-c2cc(C(F)(F)F)n3ncc(C(=O)NCCCn4ccnc4)c3n2)c1
InChIInChI=1S/C21H19F3N6O2/c1-32-15-5-2-4-14(10-15)17-11-18(21(22,23)24)30-19(28-17)16(12-27-30)20(31)26-6-3-8-29-9-7-25-13-29/h2,4-5,7,9-13H,3,6,8H2,1H3,(H,26,31)
InChIKeyUFJOAJRHXIHJBM-UHFFFAOYSA-N
MW444.42 g/mol
LogP3.44
Rot. Bonds7

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

N-(3-imidazol-1-ylpropyl)-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 3678798) has the molecular formula C21H19F3N6O2 and a molecular weight of 444.42 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID3678798
Molecular FormulaC21H19F3N6O2
Molecular Weight444.42 g/mol
Exact Mass444.15
IUPAC NameN-(3-imidazol-1-ylpropyl)-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCOc1cccc(-c2cc(C(F)(F)F)n3ncc(C(=O)NCCCn4ccnc4)c3n2)c1
InChIInChI=1S/C21H19F3N6O2/c1-32-15-5-2-4-14(10-15)17-11-18(21(22,23)24)30-19(28-17)16(12-27-30)20(31)26-6-3-8-29-9-7-25-13-29/h2,4-5,7,9-13H,3,6,8H2,1H3,(H,26,31)
InChIKeyUFJOAJRHXIHJBM-UHFFFAOYSA-N
XLogP3.44
TPSA86.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.42
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 N-(3-imidazol-1-ylpropyl)-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 3678798) is N-(3-imidazol-1-ylpropyl)-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is COc1cccc(-c2cc(C(F)(F)F)n3ncc(C(=O)NCCCn4ccnc4)c3n2)c1.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is UFJOAJRHXIHJBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N6O2/c1-32-15-5-2-4-14(10-15)17-11-18(21(22,23)24)30-19(28-17)16(12-27-30)20(31)26-6-3-8-29-9-7-25-13-29/h2,4-5,7,9-13H,3,6,8H2,1H3,(H,26,31).
What are the key properties of N-(3-imidazol-1-ylpropyl)-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-(3-imidazol-1-ylpropyl)-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 444.42 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-imidazol-1-ylpropyl)-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 3678798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).