7-(4-acetylpiperazine-1-carbonyl)-5-ethyl-2-phenyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-3-one

C21H29N5O3 — CID 178188124

IUPAC7-(4-acetylpiperazine-1-carbonyl)-5-ethyl-2-phenyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-3-one
SMILESCCN1CC(C(=O)N2CCN(C(C)=O)CC2)C2NN(c3ccccc3)C(=O)C2C1
InChIInChI=1S/C21H29N5O3/c1-3-23-13-17(20(28)25-11-9-24(10-12-25)15(2)27)19-18(14-23)21(29)26(22-19)16-7-5-4-6-8-16/h4-8,17-19,22H,3,9-14H2,1-2H3
InChIKeyJBGXPRCUWLLBJT-UHFFFAOYSA-N
MW399.50 g/mol
LogP0.17
Rot. Bonds3

About 7-(4-acetylpiperazine-1-carbonyl)-5-ethyl-2-phenyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-3-one

7-(4-acetylpiperazine-1-carbonyl)-5-ethyl-2-phenyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-3-one (PubChem CID 178188124) has the molecular formula C21H29N5O3 and a molecular weight of 399.50 g/mol. Its IUPAC name is 7-(4-acetylpiperazine-1-carbonyl)-5-ethyl-2-phenyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-3-one.

Molecular Properties

Compound Name7-(4-acetylpiperazine-1-carbonyl)-5-ethyl-2-phenyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-3-one
PubChem CID178188124
Molecular FormulaC21H29N5O3
Molecular Weight399.50 g/mol
Exact Mass399.23
IUPAC Name7-(4-acetylpiperazine-1-carbonyl)-5-ethyl-2-phenyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-3-one
SMILESCCN1CC(C(=O)N2CCN(C(C)=O)CC2)C2NN(c3ccccc3)C(=O)C2C1
InChIInChI=1S/C21H29N5O3/c1-3-23-13-17(20(28)25-11-9-24(10-12-25)15(2)27)19-18(14-23)21(29)26(22-19)16-7-5-4-6-8-16/h4-8,17-19,22H,3,9-14H2,1-2H3
InChIKeyJBGXPRCUWLLBJT-UHFFFAOYSA-N
XLogP0.17
TPSA76.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-ethyl-7-[4-(2-ethylbutanoyl)piperazine-1-carbonyl]-2-phenyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-3-one
CID 178188116
5-ethyl-7-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-2-phenyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-3-one
CID 178187721
5-ethyl-2-phenyl-7-[4-(3-phenylpropanoyl)piperazine-1-carbonyl]-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-3-one
CID 178187118
5-ethyl-7-[4-(naphthalen-1-ylmethyl)piperazine-1-carbonyl]-2-phenyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-3-one
CID 178186697
5-ethyl-7-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-phenyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-3-one
CID 178187173
5-ethyl-7-[4-[2-(4-fluorophenyl)acetyl]piperazine-1-carbonyl]-2-phenyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-3-one
CID 178187928
2-[4-(5-ethyl-3-oxo-2-phenyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridine-7-carbonyl)piperazin-1-yl]-N-(furan-2-ylmethyl)acetamide
CID 178188038
7-[4-(3-chlorophenyl)piperazine-1-carbonyl]-2-phenyl-5-propyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-3-one
CID 178186547
7-(azepane-1-carbonyl)-5-(2-methoxyethyl)-2-phenyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-3-one
CID 178202052
7-[4-(cyclohexanecarbonyl)piperazine-1-carbonyl]-5-(2-methoxyethyl)-2-phenyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-3-one
CID 178187777
7-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]-5-(2-methoxyethyl)-2-phenyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-3-one
CID 178187334
2-[4-(5-methyl-3-oxo-2-phenyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridine-7-carbonyl)piperazin-1-yl]-N,N-di(propan-2-yl)acetamide
CID 178188112

Frequently Asked Questions

What is the IUPAC name of 7-(4-acetylpiperazine-1-carbonyl)-5-ethyl-2-phenyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-3-one?
The IUPAC name of 7-(4-acetylpiperazine-1-carbonyl)-5-ethyl-2-phenyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-3-one (CID 178188124) is 7-(4-acetylpiperazine-1-carbonyl)-5-ethyl-2-phenyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-3-one.
What is the SMILES notation for 7-(4-acetylpiperazine-1-carbonyl)-5-ethyl-2-phenyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-3-one?
The canonical SMILES for 7-(4-acetylpiperazine-1-carbonyl)-5-ethyl-2-phenyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-3-one is CCN1CC(C(=O)N2CCN(C(C)=O)CC2)C2NN(c3ccccc3)C(=O)C2C1.
What is the InChIKey of 7-(4-acetylpiperazine-1-carbonyl)-5-ethyl-2-phenyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-3-one?
The InChIKey is JBGXPRCUWLLBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O3/c1-3-23-13-17(20(28)25-11-9-24(10-12-25)15(2)27)19-18(14-23)21(29)26(22-19)16-7-5-4-6-8-16/h4-8,17-19,22H,3,9-14H2,1-2H3.
What are the key properties of 7-(4-acetylpiperazine-1-carbonyl)-5-ethyl-2-phenyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-3-one?
7-(4-acetylpiperazine-1-carbonyl)-5-ethyl-2-phenyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-3-one has a molecular weight of 399.50 g/mol, XLogP of 0.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-acetylpiperazine-1-carbonyl)-5-ethyl-2-phenyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-3-one is sourced from PubChem (CID 178188124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).