4-(1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carbonyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C25H23N5O3 — CID 46687734

IUPAC4-(1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carbonyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCNC(=O)C1CN(C(=O)c2cc(-c3ccccc3)nc3c2c(C)nn3C)c2ccccc2O1
InChIInChI=1S/C25H23N5O3/c1-15-22-17(13-18(16-9-5-4-6-10-16)27-23(22)29(3)28-15)25(32)30-14-21(24(31)26-2)33-20-12-8-7-11-19(20)30/h4-13,21H,14H2,1-3H3,(H,26,31)
InChIKeyKSJBLLKCRNVZTQ-UHFFFAOYSA-N
MW441.49 g/mol
LogP3.10
Rot. Bonds3

About 4-(1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carbonyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

4-(1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carbonyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 46687734) has the molecular formula C25H23N5O3 and a molecular weight of 441.49 g/mol. Its IUPAC name is 4-(1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carbonyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name4-(1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carbonyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID46687734
Molecular FormulaC25H23N5O3
Molecular Weight441.49 g/mol
Exact Mass441.18
IUPAC Name4-(1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carbonyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCNC(=O)C1CN(C(=O)c2cc(-c3ccccc3)nc3c2c(C)nn3C)c2ccccc2O1
InChIInChI=1S/C25H23N5O3/c1-15-22-17(13-18(16-9-5-4-6-10-16)27-23(22)29(3)28-15)25(32)30-14-21(24(31)26-2)33-20-12-8-7-11-19(20)30/h4-13,21H,14H2,1-3H3,(H,26,31)
InChIKeyKSJBLLKCRNVZTQ-UHFFFAOYSA-N
XLogP3.10
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-(4-methoxyphenyl)quinoline-4-carbonyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 46620730
4-(1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carbonyl)-1,3-dihydroquinoxalin-2-one
CID 30213832
1-(1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carbonyl)piperidine-4-carboxylic acid
CID 119349357
N-[4-(cyclopropanecarbonylamino)phenyl]-1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 26064895
(1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridin-4-yl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119396591
(1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridin-4-yl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;dihydrochloride
CID 119396590
N-(2-hydroxyethyl)-1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 56763090
[4-(1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carbonyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 55522948
(1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridin-4-yl)-(1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone
CID 55557469
1,3-dimethyl-N-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-6-phenylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 167824044
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 55517738
(1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridin-4-yl)-(8-methoxy-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 43066695

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carbonyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 4-(1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carbonyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 46687734) is 4-(1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carbonyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 4-(1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carbonyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 4-(1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carbonyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CNC(=O)C1CN(C(=O)c2cc(-c3ccccc3)nc3c2c(C)nn3C)c2ccccc2O1.
What is the InChIKey of 4-(1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carbonyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is KSJBLLKCRNVZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O3/c1-15-22-17(13-18(16-9-5-4-6-10-16)27-23(22)29(3)28-15)25(32)30-14-21(24(31)26-2)33-20-12-8-7-11-19(20)30/h4-13,21H,14H2,1-3H3,(H,26,31).
What are the key properties of 4-(1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carbonyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
4-(1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carbonyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 441.49 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carbonyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 46687734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).