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

C28H35N5O3 — CID 178187118

IUPAC5-ethyl-2-phenyl-7-[4-(3-phenylpropanoyl)piperazine-1-carbonyl]-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-3-one
SMILESCCN1CC(C(=O)N2CCN(C(=O)CCc3ccccc3)CC2)C2NN(c3ccccc3)C(=O)C2C1
InChIInChI=1S/C28H35N5O3/c1-2-30-19-23(26-24(20-30)28(36)33(29-26)22-11-7-4-8-12-22)27(35)32-17-15-31(16-18-32)25(34)14-13-21-9-5-3-6-10-21/h3-12,23-24,26,29H,2,13-20H2,1H3
InChIKeyWXIVIWVPCPFTBM-UHFFFAOYSA-N
MW489.62 g/mol
LogP1.78
Rot. Bonds6

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

5-ethyl-2-phenyl-7-[4-(3-phenylpropanoyl)piperazine-1-carbonyl]-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-3-one (PubChem CID 178187118) has the molecular formula C28H35N5O3 and a molecular weight of 489.62 g/mol. Its IUPAC name is 5-ethyl-2-phenyl-7-[4-(3-phenylpropanoyl)piperazine-1-carbonyl]-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-3-one.

Molecular Properties

Compound Name5-ethyl-2-phenyl-7-[4-(3-phenylpropanoyl)piperazine-1-carbonyl]-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-3-one
PubChem CID178187118
Molecular FormulaC28H35N5O3
Molecular Weight489.62 g/mol
Exact Mass489.27
IUPAC Name5-ethyl-2-phenyl-7-[4-(3-phenylpropanoyl)piperazine-1-carbonyl]-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-3-one
SMILESCCN1CC(C(=O)N2CCN(C(=O)CCc3ccccc3)CC2)C2NN(c3ccccc3)C(=O)C2C1
InChIInChI=1S/C28H35N5O3/c1-2-30-19-23(26-24(20-30)28(36)33(29-26)22-11-7-4-8-12-22)27(35)32-17-15-31(16-18-32)25(34)14-13-21-9-5-3-6-10-21/h3-12,23-24,26,29H,2,13-20H2,1H3
InChIKeyWXIVIWVPCPFTBM-UHFFFAOYSA-N
XLogP1.78
TPSA76.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-(4-acetylpiperazine-1-carbonyl)-5-ethyl-2-phenyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-3-one
CID 178188124
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
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-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-(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-(naphthalen-1-ylmethyl)piperazine-1-carbonyl]-2-phenyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-3-one
CID 178186697
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-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-5-(2-methoxyethyl)-2-phenyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-3-one
CID 178187335
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
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
methyl 4-[(5-ethyl-3-oxo-2-phenyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridine-7-carbonyl)amino]benzoate
CID 178187270

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-phenyl-7-[4-(3-phenylpropanoyl)piperazine-1-carbonyl]-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-3-one?
The IUPAC name of 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) is 5-ethyl-2-phenyl-7-[4-(3-phenylpropanoyl)piperazine-1-carbonyl]-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-3-one.
What is the SMILES notation for 5-ethyl-2-phenyl-7-[4-(3-phenylpropanoyl)piperazine-1-carbonyl]-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-3-one?
The canonical SMILES for 5-ethyl-2-phenyl-7-[4-(3-phenylpropanoyl)piperazine-1-carbonyl]-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-3-one is CCN1CC(C(=O)N2CCN(C(=O)CCc3ccccc3)CC2)C2NN(c3ccccc3)C(=O)C2C1.
What is the InChIKey of 5-ethyl-2-phenyl-7-[4-(3-phenylpropanoyl)piperazine-1-carbonyl]-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-3-one?
The InChIKey is WXIVIWVPCPFTBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O3/c1-2-30-19-23(26-24(20-30)28(36)33(29-26)22-11-7-4-8-12-22)27(35)32-17-15-31(16-18-32)25(34)14-13-21-9-5-3-6-10-21/h3-12,23-24,26,29H,2,13-20H2,1H3.
What are the key properties of 5-ethyl-2-phenyl-7-[4-(3-phenylpropanoyl)piperazine-1-carbonyl]-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-3-one?
5-ethyl-2-phenyl-7-[4-(3-phenylpropanoyl)piperazine-1-carbonyl]-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-3-one has a molecular weight of 489.62 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-phenyl-7-[4-(3-phenylpropanoyl)piperazine-1-carbonyl]-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-3-one is sourced from PubChem (CID 178187118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).