6-chloro-4-methyl-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1H-pyrrolo[3,4-c]pyridin-3-one

C13H10ClF3N4O — CID 86661971

IUPAC6-chloro-4-methyl-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1H-pyrrolo[3,4-c]pyridin-3-one
SMILESCc1nc(Cl)cc2c1C(=O)N(c1cnn(CC(F)(F)F)c1)C2
InChIInChI=1S/C13H10ClF3N4O/c1-7-11-8(2-10(14)19-7)4-21(12(11)22)9-3-18-20(5-9)6-13(15,16)17/h2-3,5H,4,6H2,1H3
InChIKeyDXFZYISGEYTMEF-UHFFFAOYSA-N
MW330.70 g/mol
LogP2.96
Rot. Bonds2

About 6-chloro-4-methyl-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1H-pyrrolo[3,4-c]pyridin-3-one

6-chloro-4-methyl-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1H-pyrrolo[3,4-c]pyridin-3-one (PubChem CID 86661971) has the molecular formula C13H10ClF3N4O and a molecular weight of 330.70 g/mol. Its IUPAC name is 6-chloro-4-methyl-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1H-pyrrolo[3,4-c]pyridin-3-one.

Molecular Properties

Compound Name6-chloro-4-methyl-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1H-pyrrolo[3,4-c]pyridin-3-one
PubChem CID86661971
Molecular FormulaC13H10ClF3N4O
Molecular Weight330.70 g/mol
Exact Mass330.05
IUPAC Name6-chloro-4-methyl-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1H-pyrrolo[3,4-c]pyridin-3-one
SMILESCc1nc(Cl)cc2c1C(=O)N(c1cnn(CC(F)(F)F)c1)C2
InChIInChI=1S/C13H10ClF3N4O/c1-7-11-8(2-10(14)19-7)4-21(12(11)22)9-3-18-20(5-9)6-13(15,16)17/h2-3,5H,4,6H2,1H3
InChIKeyDXFZYISGEYTMEF-UHFFFAOYSA-N
XLogP2.96
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.70
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

7-methyl-5-[5-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3H-isoindol-1-one
CID 88573839
5-[5-methoxy-6-(2-methoxyethoxy)-3-pyridinyl]-7-methyl-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3H-isoindol-1-one
CID 53327313
4-(azetidin-1-yl)-2-(5,6-dimethoxy-3-pyridinyl)-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 53327318
N-methyl-5-oxo-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolidine-3-carboxamide
CID 71830418
methyl 2-[2-chloro-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-7-yl]acetate
CID 87132705
6-[5-ethylsulfonyl-1-methyl-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]imidazol-4-yl]-2,2-difluoro-5H-[1,3]dioxolo[4,5-f]isoindol-7-one
CID 162746297
(3R)-N-[(4-methoxyphenyl)methyl]-5-oxo-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolidine-3-carboxamide
CID 97416293
(3S)-2'-[(3E,5E)-5-methoxyhepta-1,3,5-trien-3-yl]-4'-methyl-6'-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]spiro[oxolane-3,7'-pyrrolo[3,4-b]pyridine]-5'-one
CID 131995265
(3R)-N-cyclohexyl-5-oxo-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolidine-3-carboxamide
CID 97465125
(3R)-N-benzyl-5-oxo-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolidine-3-carboxamide
CID 97465084
3-hydroxy-2'-(5-methoxy-3-pyridinyl)-4,4'-dimethyl-6'-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]spiro[cyclopentane-1,7'-pyrrolo[3,4-b]pyridine]-5'-one
CID 123718641
(3S,4R)-3-hydroxy-2'-(5-methoxy-3-pyridinyl)-4,4'-dimethyl-6'-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]spiro[cyclopentane-1,7'-pyrrolo[3,4-b]pyridine]-5'-one
CID 134423807

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-methyl-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1H-pyrrolo[3,4-c]pyridin-3-one?
The IUPAC name of 6-chloro-4-methyl-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1H-pyrrolo[3,4-c]pyridin-3-one (CID 86661971) is 6-chloro-4-methyl-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1H-pyrrolo[3,4-c]pyridin-3-one.
What is the SMILES notation for 6-chloro-4-methyl-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1H-pyrrolo[3,4-c]pyridin-3-one?
The canonical SMILES for 6-chloro-4-methyl-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1H-pyrrolo[3,4-c]pyridin-3-one is Cc1nc(Cl)cc2c1C(=O)N(c1cnn(CC(F)(F)F)c1)C2.
What is the InChIKey of 6-chloro-4-methyl-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1H-pyrrolo[3,4-c]pyridin-3-one?
The InChIKey is DXFZYISGEYTMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF3N4O/c1-7-11-8(2-10(14)19-7)4-21(12(11)22)9-3-18-20(5-9)6-13(15,16)17/h2-3,5H,4,6H2,1H3.
What are the key properties of 6-chloro-4-methyl-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1H-pyrrolo[3,4-c]pyridin-3-one?
6-chloro-4-methyl-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1H-pyrrolo[3,4-c]pyridin-3-one has a molecular weight of 330.70 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-methyl-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1H-pyrrolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 86661971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).