3-chloro-1,4-dimethyl-6-[1-(trifluoromethyl)pyrazole-4-carbonyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-one

C14H12ClF3N4O2 — CID 171808289

IUPAC3-chloro-1,4-dimethyl-6-[1-(trifluoromethyl)pyrazole-4-carbonyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-one
SMILESCc1c2c(n(C)c(=O)c1Cl)CN(C(=O)c1cnn(C(F)(F)F)c1)C2
InChIInChI=1S/C14H12ClF3N4O2/c1-7-9-5-21(6-10(9)20(2)13(24)11(7)15)12(23)8-3-19-22(4-8)14(16,17)18/h3-4H,5-6H2,1-2H3
InChIKeyQKRYABLZZNUVGO-UHFFFAOYSA-N
MW360.72 g/mol
LogP2.18
Rot. Bonds1

About 3-chloro-1,4-dimethyl-6-[1-(trifluoromethyl)pyrazole-4-carbonyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-one

3-chloro-1,4-dimethyl-6-[1-(trifluoromethyl)pyrazole-4-carbonyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-one (PubChem CID 171808289) has the molecular formula C14H12ClF3N4O2 and a molecular weight of 360.72 g/mol. Its IUPAC name is 3-chloro-1,4-dimethyl-6-[1-(trifluoromethyl)pyrazole-4-carbonyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-one.

Molecular Properties

Compound Name3-chloro-1,4-dimethyl-6-[1-(trifluoromethyl)pyrazole-4-carbonyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-one
PubChem CID171808289
Molecular FormulaC14H12ClF3N4O2
Molecular Weight360.72 g/mol
Exact Mass360.06
IUPAC Name3-chloro-1,4-dimethyl-6-[1-(trifluoromethyl)pyrazole-4-carbonyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-one
SMILESCc1c2c(n(C)c(=O)c1Cl)CN(C(=O)c1cnn(C(F)(F)F)c1)C2
InChIInChI=1S/C14H12ClF3N4O2/c1-7-9-5-21(6-10(9)20(2)13(24)11(7)15)12(23)8-3-19-22(4-8)14(16,17)18/h3-4H,5-6H2,1-2H3
InChIKeyQKRYABLZZNUVGO-UHFFFAOYSA-N
XLogP2.18
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.72
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1,4-dimethyl-6-[1-(trifluoromethyl)pyrazole-4-carbonyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-one?
The IUPAC name of 3-chloro-1,4-dimethyl-6-[1-(trifluoromethyl)pyrazole-4-carbonyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-one (CID 171808289) is 3-chloro-1,4-dimethyl-6-[1-(trifluoromethyl)pyrazole-4-carbonyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-one.
What is the SMILES notation for 3-chloro-1,4-dimethyl-6-[1-(trifluoromethyl)pyrazole-4-carbonyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-one?
The canonical SMILES for 3-chloro-1,4-dimethyl-6-[1-(trifluoromethyl)pyrazole-4-carbonyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-one is Cc1c2c(n(C)c(=O)c1Cl)CN(C(=O)c1cnn(C(F)(F)F)c1)C2.
What is the InChIKey of 3-chloro-1,4-dimethyl-6-[1-(trifluoromethyl)pyrazole-4-carbonyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-one?
The InChIKey is QKRYABLZZNUVGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF3N4O2/c1-7-9-5-21(6-10(9)20(2)13(24)11(7)15)12(23)8-3-19-22(4-8)14(16,17)18/h3-4H,5-6H2,1-2H3.
What are the key properties of 3-chloro-1,4-dimethyl-6-[1-(trifluoromethyl)pyrazole-4-carbonyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-one?
3-chloro-1,4-dimethyl-6-[1-(trifluoromethyl)pyrazole-4-carbonyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-one has a molecular weight of 360.72 g/mol, XLogP of 2.18, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1,4-dimethyl-6-[1-(trifluoromethyl)pyrazole-4-carbonyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-one is sourced from PubChem (CID 171808289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).