4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-(3-fluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

C22H18FN3O4 — CID 135986474

IUPAC4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-(3-fluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCc1nn(-c2cccc(F)c2)c2c1C(C(=O)c1ccc3c(c1)OCCO3)CC(=O)N2
InChIInChI=1S/C22H18FN3O4/c1-12-20-16(21(28)13-5-6-17-18(9-13)30-8-7-29-17)11-19(27)24-22(20)26(25-12)15-4-2-3-14(23)10-15/h2-6,9-10,16H,7-8,11H2,1H3,(H,24,27)
InChIKeyZCRPNBSZPALMNE-UHFFFAOYSA-N
MW407.40 g/mol
LogP3.40
Rot. Bonds3

About 4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-(3-fluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-(3-fluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 135986474) has the molecular formula C22H18FN3O4 and a molecular weight of 407.40 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-(3-fluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-(3-fluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID135986474
Molecular FormulaC22H18FN3O4
Molecular Weight407.40 g/mol
Exact Mass407.13
IUPAC Name4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-(3-fluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCc1nn(-c2cccc(F)c2)c2c1C(C(=O)c1ccc3c(c1)OCCO3)CC(=O)N2
InChIInChI=1S/C22H18FN3O4/c1-12-20-16(21(28)13-5-6-17-18(9-13)30-8-7-29-17)11-19(27)24-22(20)26(25-12)15-4-2-3-14(23)10-15/h2-6,9-10,16H,7-8,11H2,1H3,(H,24,27)
InChIKeyZCRPNBSZPALMNE-UHFFFAOYSA-N
XLogP3.40
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.40
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4R)-4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3-methyl-1-(4-methylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136884699
(4S)-4-(3,4-dimethylbenzoyl)-3-methyl-1-(3-methylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136884708
(4S)-4-(3-chlorobenzoyl)-1-(4-fluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136884745
(4R)-4-(4-bromobenzoyl)-3-methyl-1-(3-methylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136884709
(4R)-1-(3-ethylphenyl)-3-methyl-4-(4-methylbenzoyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136884646
4-(3-chlorobenzoyl)-1-(3,5-dimethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135986485
(4S)-4-(3,4-dimethylbenzoyl)-1-(4-ethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136884724
1-(3,5-dimethylphenyl)-4-(4-fluoro-3-methoxybenzoyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135986483
(4S)-4-(4-chlorobenzoyl)-1-(3-ethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136759722
(4R)-4-(2,6-dimethoxybenzoyl)-1-(4-fluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136884744
(4R)-1-(2,4-difluorophenyl)-4-(4-hydroxybenzoyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136884596
(4S)-1-(3,4-dimethylphenyl)-4-(3-methoxybenzoyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136884466

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-(3-fluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-(3-fluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 135986474) is 4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-(3-fluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-(3-fluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-(3-fluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is Cc1nn(-c2cccc(F)c2)c2c1C(C(=O)c1ccc3c(c1)OCCO3)CC(=O)N2.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-(3-fluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is ZCRPNBSZPALMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O4/c1-12-20-16(21(28)13-5-6-17-18(9-13)30-8-7-29-17)11-19(27)24-22(20)26(25-12)15-4-2-3-14(23)10-15/h2-6,9-10,16H,7-8,11H2,1H3,(H,24,27).
What are the key properties of 4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-(3-fluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-(3-fluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 407.40 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-(3-fluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 135986474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).