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

C21H17F3N4O3 — CID 135658864

IUPAC2-(methoxymethyl)-5-oxo-3-phenyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide
SMILESCOCc1nn2c(c1-c1ccccc1)NC(=O)CC2C(=O)Nc1cc(F)c(F)c(F)c1
InChIInChI=1S/C21H17F3N4O3/c1-31-10-15-18(11-5-3-2-4-6-11)20-26-17(29)9-16(28(20)27-15)21(30)25-12-7-13(22)19(24)14(23)8-12/h2-8,16H,9-10H2,1H3,(H,25,30)(H,26,29)
InChIKeyDABBOHNBBCUAML-UHFFFAOYSA-N
MW430.39 g/mol
LogP3.64
Rot. Bonds5

About 2-(methoxymethyl)-5-oxo-3-phenyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide

2-(methoxymethyl)-5-oxo-3-phenyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide (PubChem CID 135658864) has the molecular formula C21H17F3N4O3 and a molecular weight of 430.39 g/mol. Its IUPAC name is 2-(methoxymethyl)-5-oxo-3-phenyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name2-(methoxymethyl)-5-oxo-3-phenyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide
PubChem CID135658864
Molecular FormulaC21H17F3N4O3
Molecular Weight430.39 g/mol
Exact Mass430.13
IUPAC Name2-(methoxymethyl)-5-oxo-3-phenyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide
SMILESCOCc1nn2c(c1-c1ccccc1)NC(=O)CC2C(=O)Nc1cc(F)c(F)c(F)c1
InChIInChI=1S/C21H17F3N4O3/c1-31-10-15-18(11-5-3-2-4-6-11)20-26-17(29)9-16(28(20)27-15)21(30)25-12-7-13(22)19(24)14(23)8-12/h2-8,16H,9-10H2,1H3,(H,25,30)(H,26,29)
InChIKeyDABBOHNBBCUAML-UHFFFAOYSA-N
XLogP3.64
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.39
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(methoxymethyl)-5-oxo-3-phenyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide?
The IUPAC name of 2-(methoxymethyl)-5-oxo-3-phenyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide (CID 135658864) is 2-(methoxymethyl)-5-oxo-3-phenyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide.
What is the SMILES notation for 2-(methoxymethyl)-5-oxo-3-phenyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide?
The canonical SMILES for 2-(methoxymethyl)-5-oxo-3-phenyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide is COCc1nn2c(c1-c1ccccc1)NC(=O)CC2C(=O)Nc1cc(F)c(F)c(F)c1.
What is the InChIKey of 2-(methoxymethyl)-5-oxo-3-phenyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide?
The InChIKey is DABBOHNBBCUAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O3/c1-31-10-15-18(11-5-3-2-4-6-11)20-26-17(29)9-16(28(20)27-15)21(30)25-12-7-13(22)19(24)14(23)8-12/h2-8,16H,9-10H2,1H3,(H,25,30)(H,26,29).
What are the key properties of 2-(methoxymethyl)-5-oxo-3-phenyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide?
2-(methoxymethyl)-5-oxo-3-phenyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide has a molecular weight of 430.39 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methoxymethyl)-5-oxo-3-phenyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide is sourced from PubChem (CID 135658864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).