4-[(9R)-3-[(2-methylphenyl)carbamoyl]-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazolin-9-yl]benzoic acid

C25H22N4O4 — CID 136868216

IUPAC4-[(9R)-3-[(2-methylphenyl)carbamoyl]-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazolin-9-yl]benzoic acid
SMILESCc1ccccc1NC(=O)c1cnn2c1NC1=C(C(=O)CCC1)[C@H]2c1ccc(C(=O)O)cc1
InChIInChI=1S/C25H22N4O4/c1-14-5-2-3-6-18(14)28-24(31)17-13-26-29-22(15-9-11-16(12-10-15)25(32)33)21-19(27-23(17)29)7-4-8-20(21)30/h2-3,5-6,9-13,22,27H,4,7-8H2,1H3,(H,28,31)(H,32,33)/t22-/m1/s1
InChIKeyIORDUELLLWDFEK-JOCHJYFZSA-N
MW442.48 g/mol
LogP4.16
Rot. Bonds4

About 4-[(9R)-3-[(2-methylphenyl)carbamoyl]-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazolin-9-yl]benzoic acid

4-[(9R)-3-[(2-methylphenyl)carbamoyl]-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazolin-9-yl]benzoic acid (PubChem CID 136868216) has the molecular formula C25H22N4O4 and a molecular weight of 442.48 g/mol. Its IUPAC name is 4-[(9R)-3-[(2-methylphenyl)carbamoyl]-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazolin-9-yl]benzoic acid.

Molecular Properties

Compound Name4-[(9R)-3-[(2-methylphenyl)carbamoyl]-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazolin-9-yl]benzoic acid
PubChem CID136868216
Molecular FormulaC25H22N4O4
Molecular Weight442.48 g/mol
Exact Mass442.16
IUPAC Name4-[(9R)-3-[(2-methylphenyl)carbamoyl]-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazolin-9-yl]benzoic acid
SMILESCc1ccccc1NC(=O)c1cnn2c1NC1=C(C(=O)CCC1)[C@H]2c1ccc(C(=O)O)cc1
InChIInChI=1S/C25H22N4O4/c1-14-5-2-3-6-18(14)28-24(31)17-13-26-29-22(15-9-11-16(12-10-15)25(32)33)21-19(27-23(17)29)7-4-8-20(21)30/h2-3,5-6,9-13,22,27H,4,7-8H2,1H3,(H,28,31)(H,32,33)/t22-/m1/s1
InChIKeyIORDUELLLWDFEK-JOCHJYFZSA-N
XLogP4.16
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-methylphenyl)-8-oxo-9-phenyl-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carboxamide
CID 135656580
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-(3-hydroxyphenyl)-N-(2-methylphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carboxamide
CID 136777343
(9R)-N-(3,4-dimethylphenyl)-8-oxo-9-phenyl-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carboxamide
CID 136777315
9-(4-hydroxyphenyl)-8-oxo-N-phenyl-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carboxamide
CID 135656677
9-(4-hydroxyphenyl)-N-(4-methylphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carboxamide
CID 135656548
methyl 8-oxo-9-phenyl-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carboxylate
CID 135658796
9-(4-chlorophenyl)-N-(3,4-dimethylphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carboxamide
CID 135656715
9-(4-bromophenyl)-N-(3,4-dimethylphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carboxamide
CID 135656718
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-(4-ethylphenyl)-N-(4-methylphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carboxamide
CID 135656662
(9R)-6,6-dimethyl-N-(2-methylphenyl)-9-(3-methylphenyl)-8-oxo-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carboxamide
CID 136777332

Frequently Asked Questions

What is the IUPAC name of 4-[(9R)-3-[(2-methylphenyl)carbamoyl]-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazolin-9-yl]benzoic acid?
The IUPAC name of 4-[(9R)-3-[(2-methylphenyl)carbamoyl]-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazolin-9-yl]benzoic acid (CID 136868216) is 4-[(9R)-3-[(2-methylphenyl)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-[(9R)-3-[(2-methylphenyl)carbamoyl]-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazolin-9-yl]benzoic acid?
The canonical SMILES for 4-[(9R)-3-[(2-methylphenyl)carbamoyl]-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazolin-9-yl]benzoic acid is Cc1ccccc1NC(=O)c1cnn2c1NC1=C(C(=O)CCC1)[C@H]2c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(9R)-3-[(2-methylphenyl)carbamoyl]-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazolin-9-yl]benzoic acid?
The InChIKey is IORDUELLLWDFEK-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H22N4O4/c1-14-5-2-3-6-18(14)28-24(31)17-13-26-29-22(15-9-11-16(12-10-15)25(32)33)21-19(27-23(17)29)7-4-8-20(21)30/h2-3,5-6,9-13,22,27H,4,7-8H2,1H3,(H,28,31)(H,32,33)/t22-/m1/s1.
What are the key properties of 4-[(9R)-3-[(2-methylphenyl)carbamoyl]-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazolin-9-yl]benzoic acid?
4-[(9R)-3-[(2-methylphenyl)carbamoyl]-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazolin-9-yl]benzoic acid has a molecular weight of 442.48 g/mol, XLogP of 4.16, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(9R)-3-[(2-methylphenyl)carbamoyl]-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazolin-9-yl]benzoic acid is sourced from PubChem (CID 136868216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).