methyl 4-[(5-ethyl-3-oxo-2-phenyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridine-7-carbonyl)amino]benzoate

C23H26N4O4 — CID 178187270

IUPACmethyl 4-[(5-ethyl-3-oxo-2-phenyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridine-7-carbonyl)amino]benzoate
SMILESCCN1CC(C(=O)Nc2ccc(C(=O)OC)cc2)C2NN(c3ccccc3)C(=O)C2C1
InChIInChI=1S/C23H26N4O4/c1-3-26-13-18(21(28)24-16-11-9-15(10-12-16)23(30)31-2)20-19(14-26)22(29)27(25-20)17-7-5-4-6-8-17/h4-12,18-20,25H,3,13-14H2,1-2H3,(H,24,28)
InChIKeyMTTAKECLBQCNPT-UHFFFAOYSA-N
MW422.49 g/mol
LogP1.90
Rot. Bonds5

About methyl 4-[(5-ethyl-3-oxo-2-phenyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridine-7-carbonyl)amino]benzoate

methyl 4-[(5-ethyl-3-oxo-2-phenyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridine-7-carbonyl)amino]benzoate (PubChem CID 178187270) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is methyl 4-[(5-ethyl-3-oxo-2-phenyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridine-7-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(5-ethyl-3-oxo-2-phenyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridine-7-carbonyl)amino]benzoate
PubChem CID178187270
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC Namemethyl 4-[(5-ethyl-3-oxo-2-phenyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridine-7-carbonyl)amino]benzoate
SMILESCCN1CC(C(=O)Nc2ccc(C(=O)OC)cc2)C2NN(c3ccccc3)C(=O)C2C1
InChIInChI=1S/C23H26N4O4/c1-3-26-13-18(21(28)24-16-11-9-15(10-12-16)23(30)31-2)20-19(14-26)22(29)27(25-20)17-7-5-4-6-8-17/h4-12,18-20,25H,3,13-14H2,1-2H3,(H,24,28)
InChIKeyMTTAKECLBQCNPT-UHFFFAOYSA-N
XLogP1.90
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-(2-methoxyethyl)-3-oxo-2-phenyl-N-[4-(trifluoromethoxy)phenyl]-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridine-7-carboxamide
CID 178187947
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
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
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-(dimethylamino)phenyl]-5-methyl-3-oxo-2-phenyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridine-7-carboxamide
CID 178187396
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
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-ethylbutanoyl)piperazine-1-carbonyl]-2-phenyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-3-one
CID 178188116
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-(3-methoxypropyl)-N-(4-methyl-1,3-thiazol-2-yl)-3-oxo-2-phenyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridine-7-carboxamide
CID 178188089
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-(furan-2-carbonyl)piperazine-1-carbonyl]-2-phenyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-3-one
CID 178187721

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5-ethyl-3-oxo-2-phenyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridine-7-carbonyl)amino]benzoate?
The IUPAC name of 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) is methyl 4-[(5-ethyl-3-oxo-2-phenyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridine-7-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 4-[(5-ethyl-3-oxo-2-phenyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridine-7-carbonyl)amino]benzoate?
The canonical SMILES for methyl 4-[(5-ethyl-3-oxo-2-phenyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridine-7-carbonyl)amino]benzoate is CCN1CC(C(=O)Nc2ccc(C(=O)OC)cc2)C2NN(c3ccccc3)C(=O)C2C1.
What is the InChIKey of methyl 4-[(5-ethyl-3-oxo-2-phenyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridine-7-carbonyl)amino]benzoate?
The InChIKey is MTTAKECLBQCNPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4/c1-3-26-13-18(21(28)24-16-11-9-15(10-12-16)23(30)31-2)20-19(14-26)22(29)27(25-20)17-7-5-4-6-8-17/h4-12,18-20,25H,3,13-14H2,1-2H3,(H,24,28).
What are the key properties of methyl 4-[(5-ethyl-3-oxo-2-phenyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridine-7-carbonyl)amino]benzoate?
methyl 4-[(5-ethyl-3-oxo-2-phenyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridine-7-carbonyl)amino]benzoate has a molecular weight of 422.49 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5-ethyl-3-oxo-2-phenyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridine-7-carbonyl)amino]benzoate is sourced from PubChem (CID 178187270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).