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

C21H17FN4O4 — CID 135655129

IUPACmethyl 2-[[3-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C1CC(=O)Nc2c(-c3ccc(F)cc3)cnn21
InChIInChI=1S/C21H17FN4O4/c1-30-21(29)14-4-2-3-5-16(14)24-20(28)17-10-18(27)25-19-15(11-23-26(17)19)12-6-8-13(22)9-7-12/h2-9,11,17H,10H2,1H3,(H,24,28)(H,25,27)
InChIKeyZKASYCCTQIXIIC-UHFFFAOYSA-N
MW408.39 g/mol
LogP3.00
Rot. Bonds4

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

methyl 2-[[3-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]benzoate (PubChem CID 135655129) has the molecular formula C21H17FN4O4 and a molecular weight of 408.39 g/mol. Its IUPAC name is methyl 2-[[3-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[3-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]benzoate
PubChem CID135655129
Molecular FormulaC21H17FN4O4
Molecular Weight408.39 g/mol
Exact Mass408.12
IUPAC Namemethyl 2-[[3-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C1CC(=O)Nc2c(-c3ccc(F)cc3)cnn21
InChIInChI=1S/C21H17FN4O4/c1-30-21(29)14-4-2-3-5-16(14)24-20(28)17-10-18(27)25-19-15(11-23-26(17)19)12-6-8-13(22)9-7-12/h2-9,11,17H,10H2,1H3,(H,24,28)(H,25,27)
InChIKeyZKASYCCTQIXIIC-UHFFFAOYSA-N
XLogP3.00
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.39
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

3-(4-fluorophenyl)-N-(3-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 135654931
(7R)-N-(4-chlorophenyl)-3-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 135953740
(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-(2-chloro-5-methoxyphenyl)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 135902018
N-(5-chloro-2-methoxyphenyl)-3-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 135633526
(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
(7S)-N-(2,3-dichlorophenyl)-3-(2-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 135953849
N-(3-acetamidophenyl)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 135655414
N-(3-acetamidophenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 135655230
3-(3,4-dimethoxyphenyl)-5-oxo-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 135658176
(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 methyl 2-[[3-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[3-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]benzoate (CID 135655129) is methyl 2-[[3-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[3-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[3-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)C1CC(=O)Nc2c(-c3ccc(F)cc3)cnn21.
What is the InChIKey of methyl 2-[[3-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]benzoate?
The InChIKey is ZKASYCCTQIXIIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O4/c1-30-21(29)14-4-2-3-5-16(14)24-20(28)17-10-18(27)25-19-15(11-23-26(17)19)12-6-8-13(22)9-7-12/h2-9,11,17H,10H2,1H3,(H,24,28)(H,25,27).
What are the key properties of methyl 2-[[3-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]benzoate?
methyl 2-[[3-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]benzoate has a molecular weight of 408.39 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]benzoate is sourced from PubChem (CID 135655129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).