5-(1-methylpyrazol-4-yl)-2-(thiophen-2-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one

C16H20N4OS — CID 131644283

IUPAC5-(1-methylpyrazol-4-yl)-2-(thiophen-2-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
SMILESCn1cc(N2CCC3CN(Cc4cccs4)CC3C2=O)cn1
InChIInChI=1S/C16H20N4OS/c1-18-9-13(7-17-18)20-5-4-12-8-19(11-15(12)16(20)21)10-14-3-2-6-22-14/h2-3,6-7,9,12,15H,4-5,8,10-11H2,1H3
InChIKeyAKJITYWVTHTBGY-UHFFFAOYSA-N
MW316.43 g/mol
LogP1.97
Rot. Bonds3

About 5-(1-methylpyrazol-4-yl)-2-(thiophen-2-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one

5-(1-methylpyrazol-4-yl)-2-(thiophen-2-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one (PubChem CID 131644283) has the molecular formula C16H20N4OS and a molecular weight of 316.43 g/mol. Its IUPAC name is 5-(1-methylpyrazol-4-yl)-2-(thiophen-2-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one.

Molecular Properties

Compound Name5-(1-methylpyrazol-4-yl)-2-(thiophen-2-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
PubChem CID131644283
Molecular FormulaC16H20N4OS
Molecular Weight316.43 g/mol
Exact Mass316.14
IUPAC Name5-(1-methylpyrazol-4-yl)-2-(thiophen-2-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
SMILESCn1cc(N2CCC3CN(Cc4cccs4)CC3C2=O)cn1
InChIInChI=1S/C16H20N4OS/c1-18-9-13(7-17-18)20-5-4-12-8-19(11-15(12)16(20)21)10-14-3-2-6-22-14/h2-3,6-7,9,12,15H,4-5,8,10-11H2,1H3
InChIKeyAKJITYWVTHTBGY-UHFFFAOYSA-N
XLogP1.97
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-(1-methylpyrazol-4-yl)-2-(thiophen-2-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-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

(3aR,7aR)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(1-methylpyrazol-4-yl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 98819753
(5S)-6-methyl-9-(1-methylpyrazol-4-yl)-2-(thiophen-2-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one
CID 97496173
(3aR,6aS)-5-(1-methylpyrazol-4-yl)-2-[(5-methylthiophen-2-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 155838209
(3aR,7aR)-2-(pyridin-4-ylmethyl)-5-thiophen-3-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 97403168
2-(furan-2-ylmethyl)-5-pyrimidin-5-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 134071488
[(5aS,8aS)-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(1-methylpyrazol-4-yl)methanone
CID 97423131
(3aR,7aR)-4-(1-methylpyrazol-4-yl)-1-(thiophen-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97460972
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 109432818
3-[1-(1-methylpyrazol-4-yl)-2-oxopyrrolidin-3-yl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
CID 86771273
(3aS,7aS)-2-[(6-methyl-2-pyridinyl)methyl]-5-pyrimidin-5-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 124797364
6-acetyl-9-(1-methylpyrazol-4-yl)-2-(thiophen-2-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one
CID 118743303
[(3aR,7aS)-2-(thiophen-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone
CID 97377247

Frequently Asked Questions

What is the IUPAC name of 5-(1-methylpyrazol-4-yl)-2-(thiophen-2-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The IUPAC name of 5-(1-methylpyrazol-4-yl)-2-(thiophen-2-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one (CID 131644283) is 5-(1-methylpyrazol-4-yl)-2-(thiophen-2-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one.
What is the SMILES notation for 5-(1-methylpyrazol-4-yl)-2-(thiophen-2-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The canonical SMILES for 5-(1-methylpyrazol-4-yl)-2-(thiophen-2-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one is Cn1cc(N2CCC3CN(Cc4cccs4)CC3C2=O)cn1.
What is the InChIKey of 5-(1-methylpyrazol-4-yl)-2-(thiophen-2-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The InChIKey is AKJITYWVTHTBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4OS/c1-18-9-13(7-17-18)20-5-4-12-8-19(11-15(12)16(20)21)10-14-3-2-6-22-14/h2-3,6-7,9,12,15H,4-5,8,10-11H2,1H3.
What are the key properties of 5-(1-methylpyrazol-4-yl)-2-(thiophen-2-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
5-(1-methylpyrazol-4-yl)-2-(thiophen-2-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one has a molecular weight of 316.43 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methylpyrazol-4-yl)-2-(thiophen-2-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one is sourced from PubChem (CID 131644283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).