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

C22H15ClFN5O — CID 174823832

IUPAC4-[5-(3-chloro-5-fluorophenyl)-1-pyridin-3-ylpyrazol-3-yl]-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine-1-carbaldehyde
SMILESO=CC1NCc2c1ccnc2-c1cc(-c2cc(F)cc(Cl)c2)n(-c2cccnc2)n1
InChIInChI=1S/C22H15ClFN5O/c23-14-6-13(7-15(24)8-14)21-9-19(28-29(21)16-2-1-4-25-10-16)22-18-11-27-20(12-30)17(18)3-5-26-22/h1-10,12,20,27H,11H2
InChIKeyWCYYZVNCXPGICE-UHFFFAOYSA-N
MW419.85 g/mol
LogP4.13
Rot. Bonds4

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

4-[5-(3-chloro-5-fluorophenyl)-1-pyridin-3-ylpyrazol-3-yl]-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine-1-carbaldehyde (PubChem CID 174823832) has the molecular formula C22H15ClFN5O and a molecular weight of 419.85 g/mol. Its IUPAC name is 4-[5-(3-chloro-5-fluorophenyl)-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-fluorophenyl)-1-pyridin-3-ylpyrazol-3-yl]-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine-1-carbaldehyde
PubChem CID174823832
Molecular FormulaC22H15ClFN5O
Molecular Weight419.85 g/mol
Exact Mass419.09
IUPAC Name4-[5-(3-chloro-5-fluorophenyl)-1-pyridin-3-ylpyrazol-3-yl]-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine-1-carbaldehyde
SMILESO=CC1NCc2c1ccnc2-c1cc(-c2cc(F)cc(Cl)c2)n(-c2cccnc2)n1
InChIInChI=1S/C22H15ClFN5O/c23-14-6-13(7-15(24)8-14)21-9-19(28-29(21)16-2-1-4-25-10-16)22-18-11-27-20(12-30)17(18)3-5-26-22/h1-10,12,20,27H,11H2
InChIKeyWCYYZVNCXPGICE-UHFFFAOYSA-N
XLogP4.13
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.85
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
4-[5-[3-fluoro-5-(trifluoromethoxy)phenyl]-1-pyridin-3-ylpyrazol-3-yl]-2,3-dihydro-1H-isoindole-1-carbaldehyde
CID 174823427
4-[1-[3-(2H-azirin-2-yl)-4-fluorophenyl]-5-(3-chloro-5-fluorophenyl)pyrazol-3-yl]-2,3-dihydroisoindol-1-one
CID 144572869
4-[5-[3-fluoro-5-(trifluoromethoxy)phenyl]-1-pyridin-3-ylpyrazol-3-yl]-2,3-dihydro-1H-isoindole
CID 162593606
1-[5-(3-chloro-5-fluorophenyl)-1-(3-chlorophenyl)pyrazole-3-carbonyl]imidazolidine-4-carbaldehyde
CID 174610658
1-[1-(3-chloro-4-fluorophenyl)-5-(3-chloro-5-fluorophenyl)pyrazole-3-carbonyl]imidazolidine-4-carbaldehyde
CID 175269343
1-[1-(3-chlorophenyl)-5-(3,5-difluorophenyl)pyrazole-3-carbonyl]imidazolidine-4-carbaldehyde
CID 174717759
[5-(3-chloro-5-fluorophenyl)-1-(6-chloro-3-pyridinyl)pyrazol-3-yl]-imidazol-1-ylmethanone
CID 141365463
4-[5-[3-fluoro-5-(trifluoromethoxy)phenyl]-1-pyridin-3-ylpyrazole-3-carbonyl]piperazin-2-one
CID 86574656
[5-(3-chloro-5-fluorophenyl)-1-(5-chloro-3-pyridinyl)pyrazol-3-yl]-piperazin-1-ylmethanone
CID 141365455
2-(3-chloro-5-fluorophenyl)-4-fluoropyridine
CID 102824538
[1-(3-chlorophenyl)-5-(3,5-difluorophenyl)pyrazol-3-yl] formate
CID 91386227

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-chloro-5-fluorophenyl)-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-fluorophenyl)-1-pyridin-3-ylpyrazol-3-yl]-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine-1-carbaldehyde (CID 174823832) is 4-[5-(3-chloro-5-fluorophenyl)-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-fluorophenyl)-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-fluorophenyl)-1-pyridin-3-ylpyrazol-3-yl]-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine-1-carbaldehyde is O=CC1NCc2c1ccnc2-c1cc(-c2cc(F)cc(Cl)c2)n(-c2cccnc2)n1.
What is the InChIKey of 4-[5-(3-chloro-5-fluorophenyl)-1-pyridin-3-ylpyrazol-3-yl]-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine-1-carbaldehyde?
The InChIKey is WCYYZVNCXPGICE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClFN5O/c23-14-6-13(7-15(24)8-14)21-9-19(28-29(21)16-2-1-4-25-10-16)22-18-11-27-20(12-30)17(18)3-5-26-22/h1-10,12,20,27H,11H2.
What are the key properties of 4-[5-(3-chloro-5-fluorophenyl)-1-pyridin-3-ylpyrazol-3-yl]-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine-1-carbaldehyde?
4-[5-(3-chloro-5-fluorophenyl)-1-pyridin-3-ylpyrazol-3-yl]-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine-1-carbaldehyde has a molecular weight of 419.85 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-chloro-5-fluorophenyl)-1-pyridin-3-ylpyrazol-3-yl]-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine-1-carbaldehyde is sourced from PubChem (CID 174823832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).