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

C27H32FN5O3 — CID 178187928

IUPAC5-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
SMILESCCN1CC(C(=O)N2CCN(C(=O)Cc3ccc(F)cc3)CC2)C2NN(c3ccccc3)C(=O)C2C1
InChIInChI=1S/C27H32FN5O3/c1-2-30-17-22(25-23(18-30)27(36)33(29-25)21-6-4-3-5-7-21)26(35)32-14-12-31(13-15-32)24(34)16-19-8-10-20(28)11-9-19/h3-11,22-23,25,29H,2,12-18H2,1H3
InChIKeyNQYMZTWMGWGPJS-UHFFFAOYSA-N
MW493.58 g/mol
LogP1.53
Rot. Bonds5

About 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

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 (PubChem CID 178187928) has the molecular formula C27H32FN5O3 and a molecular weight of 493.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID178187928
Molecular FormulaC27H32FN5O3
Molecular Weight493.58 g/mol
Exact Mass493.25
IUPAC Name5-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
SMILESCCN1CC(C(=O)N2CCN(C(=O)Cc3ccc(F)cc3)CC2)C2NN(c3ccccc3)C(=O)C2C1
InChIInChI=1S/C27H32FN5O3/c1-2-30-17-22(25-23(18-30)27(36)33(29-25)21-6-4-3-5-7-21)26(35)32-14-12-31(13-15-32)24(34)16-19-8-10-20(28)11-9-19/h3-11,22-23,25,29H,2,12-18H2,1H3
InChIKeyNQYMZTWMGWGPJS-UHFFFAOYSA-N
XLogP1.53
TPSA76.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.58
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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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-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-(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-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-[(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
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
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
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
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
1-(4-benzylpiperazin-1-yl)-2-(4-fluorophenyl)ethanone
CID 21241521
7-(2,3-dihydroindole-1-carbonyl)-5-(2-methoxyethyl)-2-phenyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-3-one
CID 178187345

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN1CC(C(=O)N2CCN(C(=O)Cc3ccc(F)cc3)CC2)C2NN(c3ccccc3)C(=O)C2C1.
What is the InChIKey of 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?
The InChIKey is NQYMZTWMGWGPJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN5O3/c1-2-30-17-22(25-23(18-30)27(36)33(29-25)21-6-4-3-5-7-21)26(35)32-14-12-31(13-15-32)24(34)16-19-8-10-20(28)11-9-19/h3-11,22-23,25,29H,2,12-18H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 493.58 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 178187928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).