benzyl 4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate

C25H21FN4O2 — CID 67972034

IUPACbenzyl 4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate
SMILESCn1cc(-c2ccnc3c2CN(C(=O)OCc2ccccc2)C3)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C25H21FN4O2/c1-29-13-22(24(28-29)18-7-9-19(26)10-8-18)20-11-12-27-23-15-30(14-21(20)23)25(31)32-16-17-5-3-2-4-6-17/h2-13H,14-16H2,1H3
InChIKeyOHUZLQSEHYDWNL-UHFFFAOYSA-N
MW428.47 g/mol
LogP4.94
Rot. Bonds4

About benzyl 4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate

benzyl 4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate (PubChem CID 67972034) has the molecular formula C25H21FN4O2 and a molecular weight of 428.47 g/mol. Its IUPAC name is benzyl 4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate
PubChem CID67972034
Molecular FormulaC25H21FN4O2
Molecular Weight428.47 g/mol
Exact Mass428.16
IUPAC Namebenzyl 4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate
SMILESCn1cc(-c2ccnc3c2CN(C(=O)OCc2ccccc2)C3)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C25H21FN4O2/c1-29-13-22(24(28-29)18-7-9-19(26)10-8-18)20-11-12-27-23-15-30(14-21(20)23)25(31)32-16-17-5-3-2-4-6-17/h2-13H,14-16H2,1H3
InChIKeyOHUZLQSEHYDWNL-UHFFFAOYSA-N
XLogP4.94
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 2-(5-(4-fluorophenyl)-4-(pyridin-4-yl)-1H-pyrrol-2-yl)pyrrolidine-1-carboxylate
CID 44411146
1'-[(3-methyl-1-pyridin-3-ylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]
CID 44561401
1'-[(3-methyl-1-pyridin-4-ylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]
CID 44561402
US11141410, Example 2
CID 129273442
tert-butyl (3R)-3-[3-[4-[(2-fluorophenyl)methoxy]phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidine-1-carboxylate
CID 130247404
US9688669, Example 26
CID 133081522
US9688669, Example 31
CID 133081526
(5R)-3-{3-fluoro-4-[6-(methoxymethyl)pyridin-3-yl]phenyl}-5-(1H-1,2,3-triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 23626435
(5R)-3-(3-fluoro-4-{6-[(1R)-1-methoxyethyl]pyridin-3-yl}-phenyl)-5-(1H-1,2,3-triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 23626436
(5R)-3-(3-fluoro-4-{6-[(1S)-1-methoxyethyl]pyridin-3-yl}-phenyl)-5-(1H-1,2,3-triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 23626437
(E)-3-(4-fluorophenyl)-1-[2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-5-pyridin-4-yl-2H-1,3,4-oxadiazol-3-yl]prop-2-en-1-one
CID 171342137
(E)-3-(3-fluorophenyl)-1-[2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-5-pyridin-4-yl-2H-1,3,4-oxadiazol-3-yl]prop-2-en-1-one
CID 171345176

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate?
The IUPAC name of benzyl 4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate (CID 67972034) is benzyl 4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate.
What is the SMILES notation for benzyl 4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate?
The canonical SMILES for benzyl 4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate is Cn1cc(-c2ccnc3c2CN(C(=O)OCc2ccccc2)C3)c(-c2ccc(F)cc2)n1.
What is the InChIKey of benzyl 4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate?
The InChIKey is OHUZLQSEHYDWNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O2/c1-29-13-22(24(28-29)18-7-9-19(26)10-8-18)20-11-12-27-23-15-30(14-21(20)23)25(31)32-16-17-5-3-2-4-6-17/h2-13H,14-16H2,1H3.
What are the key properties of benzyl 4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate?
benzyl 4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate has a molecular weight of 428.47 g/mol, XLogP of 4.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate is sourced from PubChem (CID 67972034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).