(4aR,7aS)-1-[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one

C18H19FN4O2 — CID 120684198

IUPAC(4aR,7aS)-1-[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESCc1c(C(=O)N2CCC[C@H]3C(=O)NC[C@H]32)cnn1-c1ccc(F)cc1
InChIInChI=1S/C18H19FN4O2/c1-11-15(9-21-23(11)13-6-4-12(19)5-7-13)18(25)22-8-2-3-14-16(22)10-20-17(14)24/h4-7,9,14,16H,2-3,8,10H2,1H3,(H,20,24)/t14-,16-/m1/s1
InChIKeyOQZCOEDKAUXWFZ-GDBMZVCRSA-N
MW342.37 g/mol
LogP1.67
Rot. Bonds2

About (4aR,7aS)-1-[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one

(4aR,7aS)-1-[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 120684198) has the molecular formula C18H19FN4O2 and a molecular weight of 342.37 g/mol. Its IUPAC name is (4aR,7aS)-1-[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name(4aR,7aS)-1-[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID120684198
Molecular FormulaC18H19FN4O2
Molecular Weight342.37 g/mol
Exact Mass342.15
IUPAC Name(4aR,7aS)-1-[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESCc1c(C(=O)N2CCC[C@H]3C(=O)NC[C@H]32)cnn1-c1ccc(F)cc1
InChIInChI=1S/C18H19FN4O2/c1-11-15(9-21-23(11)13-6-4-12(19)5-7-13)18(25)22-8-2-3-14-16(22)10-20-17(14)24/h4-7,9,14,16H,2-3,8,10H2,1H3,(H,20,24)/t14-,16-/m1/s1
InChIKeyOQZCOEDKAUXWFZ-GDBMZVCRSA-N
XLogP1.67
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aR,7aS)-1-[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-1-[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]-N-methylpyrrolidine-2-carboxamide
CID 95977610
[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 39678742
1-(5-amino-2-fluorobenzoyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103194198
1-(2-amino-3-methylbenzoyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103194157
1-(2-bromo-3-methylbenzoyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103274766
(4aR,7aS)-1-(4-bromo-2-methylbenzoyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 120684134
[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 119032264
1-(2-fluoro-4-methoxybenzoyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103195180
[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-[2-(morpholin-4-ylmethyl)piperidin-1-yl]methanone
CID 126776183
1-(2,6-dichloropyridine-3-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103354357
1-(2-bromo-5-iodobenzoyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103280797
[4-(1-aminoethyl)piperidin-1-yl]-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]methanone
CID 119517949

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-1-[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of (4aR,7aS)-1-[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (CID 120684198) is (4aR,7aS)-1-[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for (4aR,7aS)-1-[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for (4aR,7aS)-1-[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is Cc1c(C(=O)N2CCC[C@H]3C(=O)NC[C@H]32)cnn1-c1ccc(F)cc1.
What is the InChIKey of (4aR,7aS)-1-[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is OQZCOEDKAUXWFZ-GDBMZVCRSA-N. The full InChI is InChI=1S/C18H19FN4O2/c1-11-15(9-21-23(11)13-6-4-12(19)5-7-13)18(25)22-8-2-3-14-16(22)10-20-17(14)24/h4-7,9,14,16H,2-3,8,10H2,1H3,(H,20,24)/t14-,16-/m1/s1.
What are the key properties of (4aR,7aS)-1-[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
(4aR,7aS)-1-[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 342.37 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-1-[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 120684198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).