N-[(2,6-difluorophenyl)methyl]-3-oxo-2-phenyl-5-prop-2-enyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridine-7-carboxamide

C23H24F2N4O2 — CID 178187247

IUPACN-[(2,6-difluorophenyl)methyl]-3-oxo-2-phenyl-5-prop-2-enyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridine-7-carboxamide
SMILESC=CCN1CC(C(=O)NCc2c(F)cccc2F)C2NN(c3ccccc3)C(=O)C2C1
InChIInChI=1S/C23H24F2N4O2/c1-2-11-28-13-17(22(30)26-12-16-19(24)9-6-10-20(16)25)21-18(14-28)23(31)29(27-21)15-7-4-3-5-8-15/h2-10,17-18,21,27H,1,11-14H2,(H,26,30)
InChIKeyBEXGNAOLKRXQBE-UHFFFAOYSA-N
MW426.47 g/mol
LogP2.23
Rot. Bonds6

About N-[(2,6-difluorophenyl)methyl]-3-oxo-2-phenyl-5-prop-2-enyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridine-7-carboxamide

N-[(2,6-difluorophenyl)methyl]-3-oxo-2-phenyl-5-prop-2-enyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridine-7-carboxamide (PubChem CID 178187247) has the molecular formula C23H24F2N4O2 and a molecular weight of 426.47 g/mol. Its IUPAC name is N-[(2,6-difluorophenyl)methyl]-3-oxo-2-phenyl-5-prop-2-enyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridine-7-carboxamide.

Molecular Properties

Compound NameN-[(2,6-difluorophenyl)methyl]-3-oxo-2-phenyl-5-prop-2-enyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridine-7-carboxamide
PubChem CID178187247
Molecular FormulaC23H24F2N4O2
Molecular Weight426.47 g/mol
Exact Mass426.19
IUPAC NameN-[(2,6-difluorophenyl)methyl]-3-oxo-2-phenyl-5-prop-2-enyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridine-7-carboxamide
SMILESC=CCN1CC(C(=O)NCc2c(F)cccc2F)C2NN(c3ccccc3)C(=O)C2C1
InChIInChI=1S/C23H24F2N4O2/c1-2-11-28-13-17(22(30)26-12-16-19(24)9-6-10-20(16)25)21-18(14-28)23(31)29(27-21)15-7-4-3-5-8-15/h2-10,17-18,21,27H,1,11-14H2,(H,26,30)
InChIKeyBEXGNAOLKRXQBE-UHFFFAOYSA-N
XLogP2.23
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(3-chloro-4-methylphenyl)-3-oxo-2-phenyl-5-prop-2-enyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridine-7-carboxamide
CID 178186742
N-(2,2-dimethoxyethyl)-3-oxo-2-phenyl-5-propyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridine-7-carboxamide
CID 178187728
5-ethyl-N-[2-(4-methoxyphenyl)ethyl]-3-oxo-2-phenyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridine-7-carboxamide
CID 178187298
N-[(3-methoxyphenyl)methyl]-5-methyl-3-oxo-2-phenyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridine-7-carboxamide
CID 178187981
5-methyl-N-(3-methylbutyl)-3-oxo-2-phenyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridine-7-carboxamide
CID 178188230
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
3-oxo-2-phenyl-N-(4-propan-2-ylphenyl)-5-propyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridine-7-carboxamide
CID 178186755
5-ethyl-N-(4-methyl-2-pyridinyl)-3-oxo-2-phenyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridine-7-carboxamide
CID 178188285
7-(4-acetylpiperazine-1-carbonyl)-5-ethyl-2-phenyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-3-one
CID 178188124
N-(4-bromo-2-methylphenyl)-3-oxo-2-phenyl-5-propyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridine-7-carboxamide
CID 178186736
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
N-[2-(3-methoxyphenyl)ethyl]-5-methyl-3-oxo-2-phenyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridine-7-carboxamide
CID 178187405

Frequently Asked Questions

What is the IUPAC name of N-[(2,6-difluorophenyl)methyl]-3-oxo-2-phenyl-5-prop-2-enyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridine-7-carboxamide?
The IUPAC name of N-[(2,6-difluorophenyl)methyl]-3-oxo-2-phenyl-5-prop-2-enyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridine-7-carboxamide (CID 178187247) is N-[(2,6-difluorophenyl)methyl]-3-oxo-2-phenyl-5-prop-2-enyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridine-7-carboxamide.
What is the SMILES notation for N-[(2,6-difluorophenyl)methyl]-3-oxo-2-phenyl-5-prop-2-enyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridine-7-carboxamide?
The canonical SMILES for N-[(2,6-difluorophenyl)methyl]-3-oxo-2-phenyl-5-prop-2-enyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridine-7-carboxamide is C=CCN1CC(C(=O)NCc2c(F)cccc2F)C2NN(c3ccccc3)C(=O)C2C1.
What is the InChIKey of N-[(2,6-difluorophenyl)methyl]-3-oxo-2-phenyl-5-prop-2-enyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridine-7-carboxamide?
The InChIKey is BEXGNAOLKRXQBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N4O2/c1-2-11-28-13-17(22(30)26-12-16-19(24)9-6-10-20(16)25)21-18(14-28)23(31)29(27-21)15-7-4-3-5-8-15/h2-10,17-18,21,27H,1,11-14H2,(H,26,30).
What are the key properties of N-[(2,6-difluorophenyl)methyl]-3-oxo-2-phenyl-5-prop-2-enyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridine-7-carboxamide?
N-[(2,6-difluorophenyl)methyl]-3-oxo-2-phenyl-5-prop-2-enyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridine-7-carboxamide has a molecular weight of 426.47 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,6-difluorophenyl)methyl]-3-oxo-2-phenyl-5-prop-2-enyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridine-7-carboxamide is sourced from PubChem (CID 178187247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).