[2-(ethoxycarbonylamino)-2-oxoethyl] 1-[(3-fluorophenyl)methyl]-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate

C25H21FN4O5 — CID 42011076

IUPAC[2-(ethoxycarbonylamino)-2-oxoethyl] 1-[(3-fluorophenyl)methyl]-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
SMILESCCOC(=O)NC(=O)COC(=O)c1cc(-c2ccccc2)nc2c1cnn2Cc1cccc(F)c1
InChIInChI=1S/C25H21FN4O5/c1-2-34-25(33)29-22(31)15-35-24(32)19-12-21(17-8-4-3-5-9-17)28-23-20(19)13-27-30(23)14-16-7-6-10-18(26)11-16/h3-13H,2,14-15H2,1H3,(H,29,31,33)
InChIKeySFSAUCJJYKCYJH-UHFFFAOYSA-N
MW476.46 g/mol
LogP3.72
Rot. Bonds7

About [2-(ethoxycarbonylamino)-2-oxoethyl] 1-[(3-fluorophenyl)methyl]-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate

[2-(ethoxycarbonylamino)-2-oxoethyl] 1-[(3-fluorophenyl)methyl]-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate (PubChem CID 42011076) has the molecular formula C25H21FN4O5 and a molecular weight of 476.46 g/mol. Its IUPAC name is [2-(ethoxycarbonylamino)-2-oxoethyl] 1-[(3-fluorophenyl)methyl]-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate.

Molecular Properties

Compound Name[2-(ethoxycarbonylamino)-2-oxoethyl] 1-[(3-fluorophenyl)methyl]-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
PubChem CID42011076
Molecular FormulaC25H21FN4O5
Molecular Weight476.46 g/mol
Exact Mass476.15
IUPAC Name[2-(ethoxycarbonylamino)-2-oxoethyl] 1-[(3-fluorophenyl)methyl]-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
SMILESCCOC(=O)NC(=O)COC(=O)c1cc(-c2ccccc2)nc2c1cnn2Cc1cccc(F)c1
InChIInChI=1S/C25H21FN4O5/c1-2-34-25(33)29-22(31)15-35-24(32)19-12-21(17-8-4-3-5-9-17)28-23-20(19)13-27-30(23)14-16-7-6-10-18(26)11-16/h3-13H,2,14-15H2,1H3,(H,29,31,33)
InChIKeySFSAUCJJYKCYJH-UHFFFAOYSA-N
XLogP3.72
TPSA112.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.46
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 1-[(3-fluorophenyl)methyl]-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 42011230
[2-(2,6-dimethylanilino)-2-oxoethyl] 1-benzyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 46696785
2-oxopropyl 1-benzyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 46696750
[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 1-benzyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 46698273
1-[(3-fluorophenyl)methyl]-N-[2-oxo-2-(propan-2-ylamino)ethyl]-6-phenylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 27743291
1-[(3-fluorophenyl)methyl]-N-(1-hydroxypropan-2-yl)-6-phenylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 112818183
1-[(3-fluorophenyl)methyl]-N-(5-methyl-1H-1,2,4-triazol-3-yl)-6-phenylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 167862830
N-(2,5-dimethylpyrazol-3-yl)-1-[(3-fluorophenyl)methyl]-6-phenylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 55635669
N'-(cyclopropanecarbonyl)-1-[(3-fluorophenyl)methyl]-6-phenylpyrazolo[5,4-b]pyridine-4-carbohydrazide
CID 26586837
(1-cyclopropyltetrazol-5-yl)methyl 1-[(3-fluorophenyl)methyl]-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 55554031
N-(4-carbamoylphenyl)-1-[(3-fluorophenyl)methyl]-6-phenylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 26689268
[1-[(3-fluorophenyl)methyl]-6-phenylpyrazolo[5,4-b]pyridin-4-yl]-(3-hydroxyazetidin-1-yl)methanone
CID 167909704

Frequently Asked Questions

What is the IUPAC name of [2-(ethoxycarbonylamino)-2-oxoethyl] 1-[(3-fluorophenyl)methyl]-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate?
The IUPAC name of [2-(ethoxycarbonylamino)-2-oxoethyl] 1-[(3-fluorophenyl)methyl]-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate (CID 42011076) is [2-(ethoxycarbonylamino)-2-oxoethyl] 1-[(3-fluorophenyl)methyl]-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate.
What is the SMILES notation for [2-(ethoxycarbonylamino)-2-oxoethyl] 1-[(3-fluorophenyl)methyl]-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate?
The canonical SMILES for [2-(ethoxycarbonylamino)-2-oxoethyl] 1-[(3-fluorophenyl)methyl]-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate is CCOC(=O)NC(=O)COC(=O)c1cc(-c2ccccc2)nc2c1cnn2Cc1cccc(F)c1.
What is the InChIKey of [2-(ethoxycarbonylamino)-2-oxoethyl] 1-[(3-fluorophenyl)methyl]-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate?
The InChIKey is SFSAUCJJYKCYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O5/c1-2-34-25(33)29-22(31)15-35-24(32)19-12-21(17-8-4-3-5-9-17)28-23-20(19)13-27-30(23)14-16-7-6-10-18(26)11-16/h3-13H,2,14-15H2,1H3,(H,29,31,33).
What are the key properties of [2-(ethoxycarbonylamino)-2-oxoethyl] 1-[(3-fluorophenyl)methyl]-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate?
[2-(ethoxycarbonylamino)-2-oxoethyl] 1-[(3-fluorophenyl)methyl]-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate has a molecular weight of 476.46 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(ethoxycarbonylamino)-2-oxoethyl] 1-[(3-fluorophenyl)methyl]-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 42011076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).