(1-cyclopentyl-6-methylpyrazolo[3,4-b]pyridin-4-yl)-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone

C21H29N5O3S — CID 56761551

IUPAC(1-cyclopentyl-6-methylpyrazolo[3,4-b]pyridin-4-yl)-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone
SMILESCc1cc(C(=O)N2CCN(C3CCS(=O)(=O)C3)CC2)c2cnn(C3CCCC3)c2n1
InChIInChI=1S/C21H29N5O3S/c1-15-12-18(19-13-22-26(20(19)23-15)16-4-2-3-5-16)21(27)25-9-7-24(8-10-25)17-6-11-30(28,29)14-17/h12-13,16-17H,2-11,14H2,1H3
InChIKeyWUXCUOYHKKIXEQ-UHFFFAOYSA-N
MW431.56 g/mol
LogP1.80
Rot. Bonds3

About (1-cyclopentyl-6-methylpyrazolo[3,4-b]pyridin-4-yl)-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone

(1-cyclopentyl-6-methylpyrazolo[3,4-b]pyridin-4-yl)-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone (PubChem CID 56761551) has the molecular formula C21H29N5O3S and a molecular weight of 431.56 g/mol. Its IUPAC name is (1-cyclopentyl-6-methylpyrazolo[3,4-b]pyridin-4-yl)-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(1-cyclopentyl-6-methylpyrazolo[3,4-b]pyridin-4-yl)-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone
PubChem CID56761551
Molecular FormulaC21H29N5O3S
Molecular Weight431.56 g/mol
Exact Mass431.20
IUPAC Name(1-cyclopentyl-6-methylpyrazolo[3,4-b]pyridin-4-yl)-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone
SMILESCc1cc(C(=O)N2CCN(C3CCS(=O)(=O)C3)CC2)c2cnn(C3CCCC3)c2n1
InChIInChI=1S/C21H29N5O3S/c1-15-12-18(19-13-22-26(20(19)23-15)16-4-2-3-5-16)21(27)25-9-7-24(8-10-25)17-6-11-30(28,29)14-17/h12-13,16-17H,2-11,14H2,1H3
InChIKeyWUXCUOYHKKIXEQ-UHFFFAOYSA-N
XLogP1.80
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[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
N-cyclohexyl-1-cyclopentyl-6-methylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 53370585
1-[4-[1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carbonyl]piperazin-1-yl]ethanone
CID 110383617
(2,5-dimethylpyrazol-3-yl)-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone
CID 56797413
(2,5-dimethylpyrazol-3-yl)-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methanone
CID 95578555
[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methanone
CID 96558238
[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 56827963
[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
N-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-cyclopentyl-6-methylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 125318592
1-(1-ethylpiperidin-4-yl)-6-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 16794511
(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-cyclopentyl-6-methylpyrazolo[3,4-b]pyridin-4-yl)-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone?
The IUPAC name of (1-cyclopentyl-6-methylpyrazolo[3,4-b]pyridin-4-yl)-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone (CID 56761551) is (1-cyclopentyl-6-methylpyrazolo[3,4-b]pyridin-4-yl)-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (1-cyclopentyl-6-methylpyrazolo[3,4-b]pyridin-4-yl)-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone?
The canonical SMILES for (1-cyclopentyl-6-methylpyrazolo[3,4-b]pyridin-4-yl)-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone is Cc1cc(C(=O)N2CCN(C3CCS(=O)(=O)C3)CC2)c2cnn(C3CCCC3)c2n1.
What is the InChIKey of (1-cyclopentyl-6-methylpyrazolo[3,4-b]pyridin-4-yl)-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone?
The InChIKey is WUXCUOYHKKIXEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O3S/c1-15-12-18(19-13-22-26(20(19)23-15)16-4-2-3-5-16)21(27)25-9-7-24(8-10-25)17-6-11-30(28,29)14-17/h12-13,16-17H,2-11,14H2,1H3.
What are the key properties of (1-cyclopentyl-6-methylpyrazolo[3,4-b]pyridin-4-yl)-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone?
(1-cyclopentyl-6-methylpyrazolo[3,4-b]pyridin-4-yl)-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone has a molecular weight of 431.56 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyclopentyl-6-methylpyrazolo[3,4-b]pyridin-4-yl)-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 56761551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).