3-(3,4-dimethoxyphenyl)-5-oxo-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide

C21H17F3N4O4 — CID 135658176

IUPAC3-(3,4-dimethoxyphenyl)-5-oxo-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide
SMILESCOc1ccc(-c2cnn3c2NC(=O)CC3C(=O)Nc2cc(F)c(F)c(F)c2)cc1OC
InChIInChI=1S/C21H17F3N4O4/c1-31-16-4-3-10(5-17(16)32-2)12-9-25-28-15(8-18(29)27-20(12)28)21(30)26-11-6-13(22)19(24)14(23)7-11/h3-7,9,15H,8H2,1-2H3,(H,26,30)(H,27,29)
InChIKeyXPNLNIWJUASNCQ-UHFFFAOYSA-N
MW446.39 g/mol
LogP3.51
Rot. Bonds5

About 3-(3,4-dimethoxyphenyl)-5-oxo-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide

3-(3,4-dimethoxyphenyl)-5-oxo-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide (PubChem CID 135658176) has the molecular formula C21H17F3N4O4 and a molecular weight of 446.39 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-5-oxo-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-5-oxo-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide
PubChem CID135658176
Molecular FormulaC21H17F3N4O4
Molecular Weight446.39 g/mol
Exact Mass446.12
IUPAC Name3-(3,4-dimethoxyphenyl)-5-oxo-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide
SMILESCOc1ccc(-c2cnn3c2NC(=O)CC3C(=O)Nc2cc(F)c(F)c(F)c2)cc1OC
InChIInChI=1S/C21H17F3N4O4/c1-31-16-4-3-10(5-17(16)32-2)12-9-25-28-15(8-18(29)27-20(12)28)21(30)26-11-6-13(22)19(24)14(23)7-11/h3-7,9,15H,8H2,1-2H3,(H,26,30)(H,27,29)
InChIKeyXPNLNIWJUASNCQ-UHFFFAOYSA-N
XLogP3.51
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.39
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(7R)-N-(3,4-dimethoxyphenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 135902273
(7S)-N-(3,4-dimethoxyphenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 135902272
N-(3,4-dimethoxyphenyl)-3-(2-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 135633545
N-(5-chloro-2-methoxyphenyl)-3-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 135633526
3-(4-fluorophenyl)-N-(3-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 135654931
(7S)-N-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 135950838
(7R)-N-(3,5-dimethoxyphenyl)-3-(2-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 135902488
(7R)-N-(4-chlorophenyl)-3-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 135953740
N-(3-acetamidophenyl)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 135655414
(7S)-N-(4-chlorophenyl)-3-(2-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 135902287
(7R)-N-(2-chloro-5-methoxyphenyl)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 135902018
(7R)-N-(4-acetamidophenyl)-3-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 135902756

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-5-oxo-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-5-oxo-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide (CID 135658176) is 3-(3,4-dimethoxyphenyl)-5-oxo-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-5-oxo-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-5-oxo-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide is COc1ccc(-c2cnn3c2NC(=O)CC3C(=O)Nc2cc(F)c(F)c(F)c2)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-5-oxo-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide?
The InChIKey is XPNLNIWJUASNCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O4/c1-31-16-4-3-10(5-17(16)32-2)12-9-25-28-15(8-18(29)27-20(12)28)21(30)26-11-6-13(22)19(24)14(23)7-11/h3-7,9,15H,8H2,1-2H3,(H,26,30)(H,27,29).
What are the key properties of 3-(3,4-dimethoxyphenyl)-5-oxo-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide?
3-(3,4-dimethoxyphenyl)-5-oxo-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide has a molecular weight of 446.39 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-5-oxo-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide is sourced from PubChem (CID 135658176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).