4-[5-[3-chloro-5-(difluoromethoxy)phenyl]-1-pyridin-3-ylpyrazol-3-yl]-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine-1-carbaldehyde

C23H16ClF2N5O2 — CID 175302446

IUPAC4-[5-[3-chloro-5-(difluoromethoxy)phenyl]-1-pyridin-3-ylpyrazol-3-yl]-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine-1-carbaldehyde
SMILESO=CC1NCc2c1ccnc2-c1cc(-c2cc(Cl)cc(OC(F)F)c2)n(-c2cccnc2)n1
InChIInChI=1S/C23H16ClF2N5O2/c24-14-6-13(7-16(8-14)33-23(25)26)21-9-19(30-31(21)15-2-1-4-27-10-15)22-18-11-29-20(12-32)17(18)3-5-28-22/h1-10,12,20,23,29H,11H2
InChIKeyOIKBTEXFAQLADF-UHFFFAOYSA-N
MW467.86 g/mol
LogP4.59
Rot. Bonds6

About 4-[5-[3-chloro-5-(difluoromethoxy)phenyl]-1-pyridin-3-ylpyrazol-3-yl]-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine-1-carbaldehyde

4-[5-[3-chloro-5-(difluoromethoxy)phenyl]-1-pyridin-3-ylpyrazol-3-yl]-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine-1-carbaldehyde (PubChem CID 175302446) has the molecular formula C23H16ClF2N5O2 and a molecular weight of 467.86 g/mol. Its IUPAC name is 4-[5-[3-chloro-5-(difluoromethoxy)phenyl]-1-pyridin-3-ylpyrazol-3-yl]-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine-1-carbaldehyde.

Molecular Properties

Compound Name4-[5-[3-chloro-5-(difluoromethoxy)phenyl]-1-pyridin-3-ylpyrazol-3-yl]-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine-1-carbaldehyde
PubChem CID175302446
Molecular FormulaC23H16ClF2N5O2
Molecular Weight467.86 g/mol
Exact Mass467.10
IUPAC Name4-[5-[3-chloro-5-(difluoromethoxy)phenyl]-1-pyridin-3-ylpyrazol-3-yl]-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine-1-carbaldehyde
SMILESO=CC1NCc2c1ccnc2-c1cc(-c2cc(Cl)cc(OC(F)F)c2)n(-c2cccnc2)n1
InChIInChI=1S/C23H16ClF2N5O2/c24-14-6-13(7-16(8-14)33-23(25)26)21-9-19(30-31(21)15-2-1-4-27-10-15)22-18-11-29-20(12-32)17(18)3-5-28-22/h1-10,12,20,23,29H,11H2
InChIKeyOIKBTEXFAQLADF-UHFFFAOYSA-N
XLogP4.59
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.86
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[5-(3-chloro-5-fluorophenyl)-1-pyridin-3-ylpyrazol-3-yl]-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine-1-carbaldehyde
CID 174823832
4-[5-[3-fluoro-5-(trifluoromethoxy)phenyl]-1-pyridin-3-ylpyrazol-3-yl]-2,3-dihydro-1H-isoindole-1-carbaldehyde
CID 174823427
3,5-bis[3-(difluoromethoxy)phenyl]-1-phenylpyrazole
CID 17025617
carbon dioxide;2-chloro-4-[5-[3-chloro-5-(difluoromethoxy)phenyl]pyrazol-1-yl]pyridine
CID 157368984
4-[5-[3-fluoro-5-(trifluoromethoxy)phenyl]-1-pyridin-3-ylpyrazol-3-yl]-2,3-dihydro-1H-isoindole
CID 162593606
4-[1-[(2E,4Z)-4-chloro-5-fluorohexa-2,4-dien-2-yl]-5-[3-chloro-5-(trifluoromethoxy)phenyl]pyrazol-3-yl]-2,3-dihydropyrrolo[3,4-c]pyridin-1-one
CID 144572913
4-[5-[3-bromo-5-(difluoromethoxy)phenyl]-3-methylpyrazol-1-yl]-2-chloropyridine
CID 144572895
3,5-bis[3-(difluoromethoxy)phenyl]-1-(3-methylphenyl)pyrazole
CID 19587059
4-[1-[3-(2H-azirin-2-yl)-4-fluorophenyl]-5-(3-chloro-5-fluorophenyl)pyrazol-3-yl]-2,3-dihydroisoindol-1-one
CID 144572869
methyl 6-(4-chlorophenyl)-3-oxo-2-pyridin-3-ylpyridazine-4-carboxylate
CID 135303887
3-(difluoromethoxy)-5-pyridin-3-ylpyridine
CID 46316889
6-(4-chlorophenyl)-N-[(1S)-1-cyclopropyl-2-hydroxyethyl]-3-oxo-2-pyridin-3-ylpyridazine-4-carboxamide
CID 135303776

Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-chloro-5-(difluoromethoxy)phenyl]-1-pyridin-3-ylpyrazol-3-yl]-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine-1-carbaldehyde?
The IUPAC name of 4-[5-[3-chloro-5-(difluoromethoxy)phenyl]-1-pyridin-3-ylpyrazol-3-yl]-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine-1-carbaldehyde (CID 175302446) is 4-[5-[3-chloro-5-(difluoromethoxy)phenyl]-1-pyridin-3-ylpyrazol-3-yl]-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine-1-carbaldehyde.
What is the SMILES notation for 4-[5-[3-chloro-5-(difluoromethoxy)phenyl]-1-pyridin-3-ylpyrazol-3-yl]-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine-1-carbaldehyde?
The canonical SMILES for 4-[5-[3-chloro-5-(difluoromethoxy)phenyl]-1-pyridin-3-ylpyrazol-3-yl]-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine-1-carbaldehyde is O=CC1NCc2c1ccnc2-c1cc(-c2cc(Cl)cc(OC(F)F)c2)n(-c2cccnc2)n1.
What is the InChIKey of 4-[5-[3-chloro-5-(difluoromethoxy)phenyl]-1-pyridin-3-ylpyrazol-3-yl]-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine-1-carbaldehyde?
The InChIKey is OIKBTEXFAQLADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF2N5O2/c24-14-6-13(7-16(8-14)33-23(25)26)21-9-19(30-31(21)15-2-1-4-27-10-15)22-18-11-29-20(12-32)17(18)3-5-28-22/h1-10,12,20,23,29H,11H2.
What are the key properties of 4-[5-[3-chloro-5-(difluoromethoxy)phenyl]-1-pyridin-3-ylpyrazol-3-yl]-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine-1-carbaldehyde?
4-[5-[3-chloro-5-(difluoromethoxy)phenyl]-1-pyridin-3-ylpyrazol-3-yl]-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine-1-carbaldehyde has a molecular weight of 467.86 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-chloro-5-(difluoromethoxy)phenyl]-1-pyridin-3-ylpyrazol-3-yl]-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine-1-carbaldehyde is sourced from PubChem (CID 175302446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).