4-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-cyclohexyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione

C17H22ClN5O2 — CID 50950759

IUPAC4-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-cyclohexyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione
SMILESCc1nn(C)c(Cl)c1C1CC(=O)Nc2c1c(=O)[nH]n2C1CCCCC1
InChIInChI=1S/C17H22ClN5O2/c1-9-13(15(18)22(2)20-9)11-8-12(24)19-16-14(11)17(25)21-23(16)10-6-4-3-5-7-10/h10-11H,3-8H2,1-2H3,(H,19,24)(H,21,25)
InChIKeyGEAQEBYIBRMWJD-UHFFFAOYSA-N
MW363.85 g/mol
LogP2.85
Rot. Bonds2

About 4-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-cyclohexyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione

4-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-cyclohexyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione (PubChem CID 50950759) has the molecular formula C17H22ClN5O2 and a molecular weight of 363.85 g/mol. Its IUPAC name is 4-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-cyclohexyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione.

Molecular Properties

Compound Name4-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-cyclohexyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione
PubChem CID50950759
Molecular FormulaC17H22ClN5O2
Molecular Weight363.85 g/mol
Exact Mass363.15
IUPAC Name4-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-cyclohexyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione
SMILESCc1nn(C)c(Cl)c1C1CC(=O)Nc2c1c(=O)[nH]n2C1CCCCC1
InChIInChI=1S/C17H22ClN5O2/c1-9-13(15(18)22(2)20-9)11-8-12(24)19-16-14(11)17(25)21-23(16)10-6-4-3-5-7-10/h10-11H,3-8H2,1-2H3,(H,19,24)(H,21,25)
InChIKeyGEAQEBYIBRMWJD-UHFFFAOYSA-N
XLogP2.85
TPSA84.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.85
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-cyclohexyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione?
The IUPAC name of 4-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-cyclohexyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione (CID 50950759) is 4-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-cyclohexyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione.
What is the SMILES notation for 4-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-cyclohexyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione?
The canonical SMILES for 4-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-cyclohexyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione is Cc1nn(C)c(Cl)c1C1CC(=O)Nc2c1c(=O)[nH]n2C1CCCCC1.
What is the InChIKey of 4-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-cyclohexyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione?
The InChIKey is GEAQEBYIBRMWJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN5O2/c1-9-13(15(18)22(2)20-9)11-8-12(24)19-16-14(11)17(25)21-23(16)10-6-4-3-5-7-10/h10-11H,3-8H2,1-2H3,(H,19,24)(H,21,25).
What are the key properties of 4-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-cyclohexyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione?
4-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-cyclohexyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione has a molecular weight of 363.85 g/mol, XLogP of 2.85, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-cyclohexyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione is sourced from PubChem (CID 50950759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).