4-[3-[(4-fluorophenyl)carbamoyl]-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazolin-9-yl]benzoic acid

C24H19FN4O4 — CID 135656670

IUPAC4-[3-[(4-fluorophenyl)carbamoyl]-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazolin-9-yl]benzoic acid
SMILESO=C1CCCC2=C1C(c1ccc(C(=O)O)cc1)n1ncc(C(=O)Nc3ccc(F)cc3)c1N2
InChIInChI=1S/C24H19FN4O4/c25-15-8-10-16(11-9-15)27-23(31)17-12-26-29-21(13-4-6-14(7-5-13)24(32)33)20-18(28-22(17)29)2-1-3-19(20)30/h4-12,21,28H,1-3H2,(H,27,31)(H,32,33)
InChIKeyOAGMALZSJJPKTG-UHFFFAOYSA-N
MW446.44 g/mol
LogP3.99
Rot. Bonds4

About 4-[3-[(4-fluorophenyl)carbamoyl]-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazolin-9-yl]benzoic acid

4-[3-[(4-fluorophenyl)carbamoyl]-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazolin-9-yl]benzoic acid (PubChem CID 135656670) has the molecular formula C24H19FN4O4 and a molecular weight of 446.44 g/mol. Its IUPAC name is 4-[3-[(4-fluorophenyl)carbamoyl]-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazolin-9-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-[(4-fluorophenyl)carbamoyl]-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazolin-9-yl]benzoic acid
PubChem CID135656670
Molecular FormulaC24H19FN4O4
Molecular Weight446.44 g/mol
Exact Mass446.14
IUPAC Name4-[3-[(4-fluorophenyl)carbamoyl]-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazolin-9-yl]benzoic acid
SMILESO=C1CCCC2=C1C(c1ccc(C(=O)O)cc1)n1ncc(C(=O)Nc3ccc(F)cc3)c1N2
InChIInChI=1S/C24H19FN4O4/c25-15-8-10-16(11-9-15)27-23(31)17-12-26-29-21(13-4-6-14(7-5-13)24(32)33)20-18(28-22(17)29)2-1-3-19(20)30/h4-12,21,28H,1-3H2,(H,27,31)(H,32,33)
InChIKeyOAGMALZSJJPKTG-UHFFFAOYSA-N
XLogP3.99
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.44
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-fluorophenyl)carbamoyl]-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazolin-9-yl]benzoic acid?
The IUPAC name of 4-[3-[(4-fluorophenyl)carbamoyl]-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazolin-9-yl]benzoic acid (CID 135656670) is 4-[3-[(4-fluorophenyl)carbamoyl]-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazolin-9-yl]benzoic acid.
What is the SMILES notation for 4-[3-[(4-fluorophenyl)carbamoyl]-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazolin-9-yl]benzoic acid?
The canonical SMILES for 4-[3-[(4-fluorophenyl)carbamoyl]-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazolin-9-yl]benzoic acid is O=C1CCCC2=C1C(c1ccc(C(=O)O)cc1)n1ncc(C(=O)Nc3ccc(F)cc3)c1N2.
What is the InChIKey of 4-[3-[(4-fluorophenyl)carbamoyl]-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazolin-9-yl]benzoic acid?
The InChIKey is OAGMALZSJJPKTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN4O4/c25-15-8-10-16(11-9-15)27-23(31)17-12-26-29-21(13-4-6-14(7-5-13)24(32)33)20-18(28-22(17)29)2-1-3-19(20)30/h4-12,21,28H,1-3H2,(H,27,31)(H,32,33).
What are the key properties of 4-[3-[(4-fluorophenyl)carbamoyl]-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazolin-9-yl]benzoic acid?
4-[3-[(4-fluorophenyl)carbamoyl]-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazolin-9-yl]benzoic acid has a molecular weight of 446.44 g/mol, XLogP of 3.99, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4-fluorophenyl)carbamoyl]-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazolin-9-yl]benzoic acid is sourced from PubChem (CID 135656670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).