methyl 9-(2-fluorophenyl)-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carboxylate

C18H16FN3O3 — CID 135632958

IUPACmethyl 9-(2-fluorophenyl)-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carboxylate
SMILESCOC(=O)c1cnn2c1NC1=C(C(=O)CCC1)C2c1ccccc1F
InChIInChI=1S/C18H16FN3O3/c1-25-18(24)11-9-20-22-16(10-5-2-3-6-12(10)19)15-13(21-17(11)22)7-4-8-14(15)23/h2-3,5-6,9,16,21H,4,7-8H2,1H3
InChIKeyYOFHFDJICSPSHO-UHFFFAOYSA-N
MW341.34 g/mol
LogP2.83
Rot. Bonds2

About methyl 9-(2-fluorophenyl)-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carboxylate

methyl 9-(2-fluorophenyl)-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carboxylate (PubChem CID 135632958) has the molecular formula C18H16FN3O3 and a molecular weight of 341.34 g/mol. Its IUPAC name is methyl 9-(2-fluorophenyl)-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 9-(2-fluorophenyl)-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carboxylate
PubChem CID135632958
Molecular FormulaC18H16FN3O3
Molecular Weight341.34 g/mol
Exact Mass341.12
IUPAC Namemethyl 9-(2-fluorophenyl)-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carboxylate
SMILESCOC(=O)c1cnn2c1NC1=C(C(=O)CCC1)C2c1ccccc1F
InChIInChI=1S/C18H16FN3O3/c1-25-18(24)11-9-20-22-16(10-5-2-3-6-12(10)19)15-13(21-17(11)22)7-4-8-14(15)23/h2-3,5-6,9,16,21H,4,7-8H2,1H3
InChIKeyYOFHFDJICSPSHO-UHFFFAOYSA-N
XLogP2.83
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.34
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 9-(2-fluorophenyl)-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carboxylate with MolForge

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Related Compounds

methyl 9-(2-chlorophenyl)-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carboxylate
CID 135632963
methyl 8-oxo-9-phenyl-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carboxylate
CID 135658796
methyl 9-(3-hydroxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carboxylate
CID 135632986
9-(2,3-dimethoxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carboxamide
CID 135658852
(9S)-9-(2-methoxyphenyl)-8-oxo-N-phenyl-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carboxamide
CID 136868166
N-(3,4-dimethylphenyl)-9-(2-methylphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carboxamide
CID 135656714
9-(2-methylphenyl)-N-(3-methylphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carboxamide
CID 135656673
9-(4-fluorophenyl)-N-(2-methylphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carboxamide
CID 135969909
(9R)-9-(2,4-dichlorophenyl)-N-(4-fluorophenyl)-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carboxamide
CID 136868187
N-(2-methylphenyl)-8-oxo-9-phenyl-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carboxamide
CID 135656580
methyl 9-(2-chlorophenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-2-carboxylate
CID 3572320
9-(4-hydroxyphenyl)-8-oxo-N-phenyl-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carboxamide
CID 135656677

Frequently Asked Questions

What is the IUPAC name of methyl 9-(2-fluorophenyl)-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carboxylate?
The IUPAC name of methyl 9-(2-fluorophenyl)-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carboxylate (CID 135632958) is methyl 9-(2-fluorophenyl)-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carboxylate.
What is the SMILES notation for methyl 9-(2-fluorophenyl)-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carboxylate?
The canonical SMILES for methyl 9-(2-fluorophenyl)-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carboxylate is COC(=O)c1cnn2c1NC1=C(C(=O)CCC1)C2c1ccccc1F.
What is the InChIKey of methyl 9-(2-fluorophenyl)-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carboxylate?
The InChIKey is YOFHFDJICSPSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O3/c1-25-18(24)11-9-20-22-16(10-5-2-3-6-12(10)19)15-13(21-17(11)22)7-4-8-14(15)23/h2-3,5-6,9,16,21H,4,7-8H2,1H3.
What are the key properties of methyl 9-(2-fluorophenyl)-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carboxylate?
methyl 9-(2-fluorophenyl)-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carboxylate has a molecular weight of 341.34 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-(2-fluorophenyl)-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carboxylate is sourced from PubChem (CID 135632958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).