(5R,7R)-N-(3-imidazol-1-ylpropyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C21H23F3N6O2 — CID 136780708

IUPAC(5R,7R)-N-(3-imidazol-1-ylpropyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCOc1ccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)NCCCn4ccnc4)c3N2)cc1
InChIInChI=1S/C21H23F3N6O2/c1-32-15-5-3-14(4-6-15)17-11-18(21(22,23)24)30-19(28-17)16(12-27-30)20(31)26-7-2-9-29-10-8-25-13-29/h3-6,8,10,12-13,17-18,28H,2,7,9,11H2,1H3,(H,26,31)/t17-,18-/m1/s1
InChIKeyVNWPAHHRXQZSNJ-QZTJIDSGSA-N
MW448.45 g/mol
LogP3.57
Rot. Bonds7

About (5R,7R)-N-(3-imidazol-1-ylpropyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

(5R,7R)-N-(3-imidazol-1-ylpropyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 136780708) has the molecular formula C21H23F3N6O2 and a molecular weight of 448.45 g/mol. Its IUPAC name is (5R,7R)-N-(3-imidazol-1-ylpropyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name(5R,7R)-N-(3-imidazol-1-ylpropyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID136780708
Molecular FormulaC21H23F3N6O2
Molecular Weight448.45 g/mol
Exact Mass448.18
IUPAC Name(5R,7R)-N-(3-imidazol-1-ylpropyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCOc1ccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)NCCCn4ccnc4)c3N2)cc1
InChIInChI=1S/C21H23F3N6O2/c1-32-15-5-3-14(4-6-15)17-11-18(21(22,23)24)30-19(28-17)16(12-27-30)20(31)26-7-2-9-29-10-8-25-13-29/h3-6,8,10,12-13,17-18,28H,2,7,9,11H2,1H3,(H,26,31)/t17-,18-/m1/s1
InChIKeyVNWPAHHRXQZSNJ-QZTJIDSGSA-N
XLogP3.57
TPSA86.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(5R,7S)-N-(3-imidazol-1-ylpropyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136803761
(5R,7R)-N-(3-imidazol-1-ylpropyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136803759
(5S,7S)-3-chloro-5-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 135935833
(5R,7S)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 744120
(5S,7S)-5-(4-ethylphenyl)-N-(2-methoxyethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 135730380
ethyl 5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 4766530
(5S,7S)-5-(3,4-dimethoxyphenyl)-N-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1013245
(5S,7S)-5-(4-bromophenyl)-N-propyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136718774
(5S,7R)-N-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136749093
(5S,7S)-5-(1,3-benzodioxol-5-yl)-N-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1127594
(5R,7R)-N-(1,3-benzodioxol-5-ylmethyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 135936025
(5R,7S)-5-(3-methoxyphenyl)-N-(2-phenylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1141112

Frequently Asked Questions

What is the IUPAC name of (5R,7R)-N-(3-imidazol-1-ylpropyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of (5R,7R)-N-(3-imidazol-1-ylpropyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 136780708) is (5R,7R)-N-(3-imidazol-1-ylpropyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for (5R,7R)-N-(3-imidazol-1-ylpropyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for (5R,7R)-N-(3-imidazol-1-ylpropyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is COc1ccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)NCCCn4ccnc4)c3N2)cc1.
What is the InChIKey of (5R,7R)-N-(3-imidazol-1-ylpropyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is VNWPAHHRXQZSNJ-QZTJIDSGSA-N. The full InChI is InChI=1S/C21H23F3N6O2/c1-32-15-5-3-14(4-6-15)17-11-18(21(22,23)24)30-19(28-17)16(12-27-30)20(31)26-7-2-9-29-10-8-25-13-29/h3-6,8,10,12-13,17-18,28H,2,7,9,11H2,1H3,(H,26,31)/t17-,18-/m1/s1.
What are the key properties of (5R,7R)-N-(3-imidazol-1-ylpropyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
(5R,7R)-N-(3-imidazol-1-ylpropyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 448.45 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7R)-N-(3-imidazol-1-ylpropyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 136780708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).