[1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-6-phenylpyrazolo[5,4-b]pyridin-4-yl]-(4-methylpiperazin-1-yl)methanone

C23H27N5O3S — CID 27461724

IUPAC[1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-6-phenylpyrazolo[5,4-b]pyridin-4-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3ccccc3)cc(C(=O)N3CCN(C)CC3)c12
InChIInChI=1S/C23H27N5O3S/c1-16-21-19(23(29)27-11-9-26(2)10-12-27)14-20(17-6-4-3-5-7-17)24-22(21)28(25-16)18-8-13-32(30,31)15-18/h3-7,14,18H,8-13,15H2,1-2H3/t18-/m0/s1
InChIKeyUACGCUXWZBBZAV-SFHVURJKSA-N
MW453.57 g/mol
LogP2.15
Rot. Bonds3

About [1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-6-phenylpyrazolo[5,4-b]pyridin-4-yl]-(4-methylpiperazin-1-yl)methanone

[1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-6-phenylpyrazolo[5,4-b]pyridin-4-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 27461724) has the molecular formula C23H27N5O3S and a molecular weight of 453.57 g/mol. Its IUPAC name is [1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-6-phenylpyrazolo[5,4-b]pyridin-4-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-6-phenylpyrazolo[5,4-b]pyridin-4-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID27461724
Molecular FormulaC23H27N5O3S
Molecular Weight453.57 g/mol
Exact Mass453.18
IUPAC Name[1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-6-phenylpyrazolo[5,4-b]pyridin-4-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3ccccc3)cc(C(=O)N3CCN(C)CC3)c12
InChIInChI=1S/C23H27N5O3S/c1-16-21-19(23(29)27-11-9-26(2)10-12-27)14-20(17-6-4-3-5-7-17)24-22(21)28(25-16)18-8-13-32(30,31)15-18/h3-7,14,18H,8-13,15H2,1-2H3/t18-/m0/s1
InChIKeyUACGCUXWZBBZAV-SFHVURJKSA-N
XLogP2.15
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 ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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
[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
(1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridin-4-yl)-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone
CID 55501194
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-[1-[(3R)-1,1-dioxothiolan-3-yl]-6-(4-fluorophenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carbonyl]piperidine-4-carboxamide
CID 27461481
1-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-3-methyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 42111376
[1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridin-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone
CID 42111465
6-(3,4-dimethoxyphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 41208401
1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-6-(4-methylphenyl)-N-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 27509219
methyl 1-[(3S)-1,1-dioxothiolan-3-yl]-6-(4-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 27378117
1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]-6-phenylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 27461738
1-(1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carbonyl)piperidine-4-carboxylic acid
CID 119349357

Frequently Asked Questions

What is the IUPAC name of [1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-6-phenylpyrazolo[5,4-b]pyridin-4-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-6-phenylpyrazolo[5,4-b]pyridin-4-yl]-(4-methylpiperazin-1-yl)methanone (CID 27461724) is [1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-6-phenylpyrazolo[5,4-b]pyridin-4-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-6-phenylpyrazolo[5,4-b]pyridin-4-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-6-phenylpyrazolo[5,4-b]pyridin-4-yl]-(4-methylpiperazin-1-yl)methanone is Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3ccccc3)cc(C(=O)N3CCN(C)CC3)c12.
What is the InChIKey of [1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-6-phenylpyrazolo[5,4-b]pyridin-4-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is UACGCUXWZBBZAV-SFHVURJKSA-N. The full InChI is InChI=1S/C23H27N5O3S/c1-16-21-19(23(29)27-11-9-26(2)10-12-27)14-20(17-6-4-3-5-7-17)24-22(21)28(25-16)18-8-13-32(30,31)15-18/h3-7,14,18H,8-13,15H2,1-2H3/t18-/m0/s1.
What are the key properties of [1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-6-phenylpyrazolo[5,4-b]pyridin-4-yl]-(4-methylpiperazin-1-yl)methanone?
[1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-6-phenylpyrazolo[5,4-b]pyridin-4-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 453.57 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-6-phenylpyrazolo[5,4-b]pyridin-4-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 27461724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).