(1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridin-4-yl)-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone

C23H27N5O3S — CID 55501194

IUPAC(1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridin-4-yl)-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone
SMILESCc1nn(C)c2nc(-c3ccccc3)cc(C(=O)N3CCN(C4CCS(=O)(=O)C4)CC3)c12
InChIInChI=1S/C23H27N5O3S/c1-16-21-19(14-20(17-6-4-3-5-7-17)24-22(21)26(2)25-16)23(29)28-11-9-27(10-12-28)18-8-13-32(30,31)15-18/h3-7,14,18H,8-13,15H2,1-2H3
InChIKeyQNBGTCKUGWSYCY-UHFFFAOYSA-N
MW453.57 g/mol
LogP1.89
Rot. Bonds3

About (1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridin-4-yl)-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone

(1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridin-4-yl)-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone (PubChem CID 55501194) has the molecular formula C23H27N5O3S and a molecular weight of 453.57 g/mol. Its IUPAC name is (1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridin-4-yl)-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridin-4-yl)-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone
PubChem CID55501194
Molecular FormulaC23H27N5O3S
Molecular Weight453.57 g/mol
Exact Mass453.18
IUPAC Name(1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridin-4-yl)-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone
SMILESCc1nn(C)c2nc(-c3ccccc3)cc(C(=O)N3CCN(C4CCS(=O)(=O)C4)CC3)c12
InChIInChI=1S/C23H27N5O3S/c1-16-21-19(14-20(17-6-4-3-5-7-17)24-22(21)26(2)25-16)23(29)28-11-9-27(10-12-28)18-8-13-32(30,31)15-18/h3-7,14,18H,8-13,15H2,1-2H3
InChIKeyQNBGTCKUGWSYCY-UHFFFAOYSA-N
XLogP1.89
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.57
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-6-phenylpyrazolo[5,4-b]pyridin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 27461724
1-(1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carbonyl)piperidine-4-carboxylic acid
CID 119349357
[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-(2-phenylquinolin-4-yl)methanone
CID 31429655
[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-(2-phenylquinolin-4-yl)methanone
CID 31429653
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[1,3-dimethyl-6-(4-methylphenyl)pyrazolo[5,4-b]pyridin-4-yl]methanone
CID 44821447
3,4-dihydro-1H-isoquinolin-2-yl-[1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-6-phenylpyrazolo[5,4-b]pyridin-4-yl]methanone
CID 42111374
[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-(6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)methanone
CID 26004820
[4-(1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carbonyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 55522948
[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-(1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridin-4-yl)methanone
CID 55956354
2,3-dihydroindol-1-yl-[1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-6-phenylpyrazolo[5,4-b]pyridin-4-yl]methanone
CID 42111414
[1-[(3S)-1,1-dioxothiolan-3-yl]-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 27461815
(4-cyclopentylpiperazin-1-yl)-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone
CID 56811591

Frequently Asked Questions

What is the IUPAC name of (1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridin-4-yl)-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone?
The IUPAC name of (1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridin-4-yl)-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone (CID 55501194) is (1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridin-4-yl)-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridin-4-yl)-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone?
The canonical SMILES for (1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridin-4-yl)-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone is Cc1nn(C)c2nc(-c3ccccc3)cc(C(=O)N3CCN(C4CCS(=O)(=O)C4)CC3)c12.
What is the InChIKey of (1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridin-4-yl)-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone?
The InChIKey is QNBGTCKUGWSYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3S/c1-16-21-19(14-20(17-6-4-3-5-7-17)24-22(21)26(2)25-16)23(29)28-11-9-27(10-12-28)18-8-13-32(30,31)15-18/h3-7,14,18H,8-13,15H2,1-2H3.
What are the key properties of (1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridin-4-yl)-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone?
(1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridin-4-yl)-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone has a molecular weight of 453.57 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridin-4-yl)-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 55501194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).