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

C15H14ClF3N4O2 — CID 171808238

IUPAC3-chloro-1,4-dimethyl-6-[1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-one
SMILESCc1c2c(n(C)c(=O)c1Cl)CN(C(=O)c1cnn(CC(F)(F)F)c1)C2
InChIInChI=1S/C15H14ClF3N4O2/c1-8-10-5-22(6-11(10)21(2)14(25)12(8)16)13(24)9-3-20-23(4-9)7-15(17,18)19/h3-4H,5-7H2,1-2H3
InChIKeyKVSGUNYVLCMACG-UHFFFAOYSA-N
MW374.75 g/mol
LogP2.26
Rot. Bonds2

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

3-chloro-1,4-dimethyl-6-[1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-one (PubChem CID 171808238) has the molecular formula C15H14ClF3N4O2 and a molecular weight of 374.75 g/mol. Its IUPAC name is 3-chloro-1,4-dimethyl-6-[1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-one.

Molecular Properties

Compound Name3-chloro-1,4-dimethyl-6-[1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-one
PubChem CID171808238
Molecular FormulaC15H14ClF3N4O2
Molecular Weight374.75 g/mol
Exact Mass374.08
IUPAC Name3-chloro-1,4-dimethyl-6-[1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-one
SMILESCc1c2c(n(C)c(=O)c1Cl)CN(C(=O)c1cnn(CC(F)(F)F)c1)C2
InChIInChI=1S/C15H14ClF3N4O2/c1-8-10-5-22(6-11(10)21(2)14(25)12(8)16)13(24)9-3-20-23(4-9)7-15(17,18)19/h3-4H,5-7H2,1-2H3
InChIKeyKVSGUNYVLCMACG-UHFFFAOYSA-N
XLogP2.26
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.75
LogP ≤ 52.26
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-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-one?
The IUPAC name of 3-chloro-1,4-dimethyl-6-[1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-one (CID 171808238) is 3-chloro-1,4-dimethyl-6-[1-(2,2,2-trifluoroethyl)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-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-one?
The canonical SMILES for 3-chloro-1,4-dimethyl-6-[1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-one is Cc1c2c(n(C)c(=O)c1Cl)CN(C(=O)c1cnn(CC(F)(F)F)c1)C2.
What is the InChIKey of 3-chloro-1,4-dimethyl-6-[1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-one?
The InChIKey is KVSGUNYVLCMACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClF3N4O2/c1-8-10-5-22(6-11(10)21(2)14(25)12(8)16)13(24)9-3-20-23(4-9)7-15(17,18)19/h3-4H,5-7H2,1-2H3.
What are the key properties of 3-chloro-1,4-dimethyl-6-[1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-one?
3-chloro-1,4-dimethyl-6-[1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-one has a molecular weight of 374.75 g/mol, XLogP of 2.26, 2 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-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-one is sourced from PubChem (CID 171808238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).