ethyl 4-[[(7R)-2-(4-fluorophenyl)-3-methyl-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]benzoate

C23H21FN4O4 — CID 135953420

IUPACethyl 4-[[(7R)-2-(4-fluorophenyl)-3-methyl-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)Nc3c(C)c(-c4ccc(F)cc4)nn32)cc1
InChIInChI=1S/C23H21FN4O4/c1-3-32-23(31)15-6-10-17(11-7-15)25-22(30)18-12-19(29)26-21-13(2)20(27-28(18)21)14-4-8-16(24)9-5-14/h4-11,18H,3,12H2,1-2H3,(H,25,30)(H,26,29)/t18-/m1/s1
InChIKeyXDQIJLBOEIFFMN-GOSISDBHSA-N
MW436.44 g/mol
LogP3.70
Rot. Bonds5

About ethyl 4-[[(7R)-2-(4-fluorophenyl)-3-methyl-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]benzoate

ethyl 4-[[(7R)-2-(4-fluorophenyl)-3-methyl-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]benzoate (PubChem CID 135953420) has the molecular formula C23H21FN4O4 and a molecular weight of 436.44 g/mol. Its IUPAC name is ethyl 4-[[(7R)-2-(4-fluorophenyl)-3-methyl-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(7R)-2-(4-fluorophenyl)-3-methyl-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]benzoate
PubChem CID135953420
Molecular FormulaC23H21FN4O4
Molecular Weight436.44 g/mol
Exact Mass436.15
IUPAC Nameethyl 4-[[(7R)-2-(4-fluorophenyl)-3-methyl-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)Nc3c(C)c(-c4ccc(F)cc4)nn32)cc1
InChIInChI=1S/C23H21FN4O4/c1-3-32-23(31)15-6-10-17(11-7-15)25-22(30)18-12-19(29)26-21-13(2)20(27-28(18)21)14-4-8-16(24)9-5-14/h4-11,18H,3,12H2,1-2H3,(H,25,30)(H,26,29)/t18-/m1/s1
InChIKeyXDQIJLBOEIFFMN-GOSISDBHSA-N
XLogP3.70
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.44
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(7R)-2-(4-fluorophenyl)-3-methyl-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[(7R)-2-(4-fluorophenyl)-3-methyl-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]benzoate (CID 135953420) is ethyl 4-[[(7R)-2-(4-fluorophenyl)-3-methyl-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(7R)-2-(4-fluorophenyl)-3-methyl-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[(7R)-2-(4-fluorophenyl)-3-methyl-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)Nc3c(C)c(-c4ccc(F)cc4)nn32)cc1.
What is the InChIKey of ethyl 4-[[(7R)-2-(4-fluorophenyl)-3-methyl-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]benzoate?
The InChIKey is XDQIJLBOEIFFMN-GOSISDBHSA-N. The full InChI is InChI=1S/C23H21FN4O4/c1-3-32-23(31)15-6-10-17(11-7-15)25-22(30)18-12-19(29)26-21-13(2)20(27-28(18)21)14-4-8-16(24)9-5-14/h4-11,18H,3,12H2,1-2H3,(H,25,30)(H,26,29)/t18-/m1/s1.
What are the key properties of ethyl 4-[[(7R)-2-(4-fluorophenyl)-3-methyl-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]benzoate?
ethyl 4-[[(7R)-2-(4-fluorophenyl)-3-methyl-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]benzoate has a molecular weight of 436.44 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(7R)-2-(4-fluorophenyl)-3-methyl-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]benzoate is sourced from PubChem (CID 135953420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).