5-[6-[(3S)-3-aminopyrrolidin-1-yl]-3-pyridinyl]-2-(4-chlorophenyl)-4H-pyrrolo[3,4-c]pyrazol-6-one

C20H19ClN6O — CID 46189674

IUPAC5-[6-[(3S)-3-aminopyrrolidin-1-yl]-3-pyridinyl]-2-(4-chlorophenyl)-4H-pyrrolo[3,4-c]pyrazol-6-one
SMILESN[C@H]1CCN(c2ccc(N3Cc4cn(-c5ccc(Cl)cc5)nc4C3=O)cn2)C1
InChIInChI=1S/C20H19ClN6O/c21-14-1-3-16(4-2-14)27-11-13-10-26(20(28)19(13)24-27)17-5-6-18(23-9-17)25-8-7-15(22)12-25/h1-6,9,11,15H,7-8,10,12,22H2/t15-/m0/s1
InChIKeyLQQVAHVFDMZGKJ-HNNXBMFYSA-N
MW394.87 g/mol
LogP2.62
Rot. Bonds3

About 5-[6-[(3S)-3-aminopyrrolidin-1-yl]-3-pyridinyl]-2-(4-chlorophenyl)-4H-pyrrolo[3,4-c]pyrazol-6-one

5-[6-[(3S)-3-aminopyrrolidin-1-yl]-3-pyridinyl]-2-(4-chlorophenyl)-4H-pyrrolo[3,4-c]pyrazol-6-one (PubChem CID 46189674) has the molecular formula C20H19ClN6O and a molecular weight of 394.87 g/mol. Its IUPAC name is 5-[6-[(3S)-3-aminopyrrolidin-1-yl]-3-pyridinyl]-2-(4-chlorophenyl)-4H-pyrrolo[3,4-c]pyrazol-6-one.

Molecular Properties

Compound Name5-[6-[(3S)-3-aminopyrrolidin-1-yl]-3-pyridinyl]-2-(4-chlorophenyl)-4H-pyrrolo[3,4-c]pyrazol-6-one
PubChem CID46189674
Molecular FormulaC20H19ClN6O
Molecular Weight394.87 g/mol
Exact Mass394.13
IUPAC Name5-[6-[(3S)-3-aminopyrrolidin-1-yl]-3-pyridinyl]-2-(4-chlorophenyl)-4H-pyrrolo[3,4-c]pyrazol-6-one
SMILESN[C@H]1CCN(c2ccc(N3Cc4cn(-c5ccc(Cl)cc5)nc4C3=O)cn2)C1
InChIInChI=1S/C20H19ClN6O/c21-14-1-3-16(4-2-14)27-11-13-10-26(20(28)19(13)24-27)17-5-6-18(23-9-17)25-8-7-15(22)12-25/h1-6,9,11,15H,7-8,10,12,22H2/t15-/m0/s1
InChIKeyLQQVAHVFDMZGKJ-HNNXBMFYSA-N
XLogP2.62
TPSA80.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.87
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-chlorophenyl)-5-[6-(4-pyrrolidin-1-ylpiperidin-1-yl)-3-pyridinyl]-4H-pyrrolo[3,4-c]pyrazol-6-one;hydrochloride
CID 46189308
N-[1-[5-[2-(4-chlorophenyl)-6-oxo-4H-pyrrolo[3,4-c]pyrazol-5-yl]-2-pyridinyl]pyrrolidin-3-yl]-N-ethylacetamide
CID 46188778
5-(1-methylpyrazol-4-yl)-2-(6-pyrrolidin-1-yl-3-pyridinyl)-4H-pyrrolo[3,4-c]pyrazol-6-one
CID 168879009
2-[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]-7-ethenyl-4H-pyrano[4,3-c]pyrazol-6-amine;fluorocyclobutane
CID 178157079
6-[(3R)-3-aminopyrrolidin-1-yl]pyridin-3-amine
CID 68722963
tert-butyl N-[1-[4-[2-(4-chlorophenyl)-6-oxo-4H-pyrrolo[3,4-c]pyrazol-5-yl]phenyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 58386142
2-(4-chlorophenyl)-5-[6-[(3R)-3-methylpyrrolidin-1-yl]-3-pyridinyl]-4H-thieno[2,3-c]pyrrol-6-one
CID 163677993
2-(6-pyrrolidin-1-yl-3-pyridinyl)-5-(1,3-thiazol-5-yl)-4H-pyrrolo[3,4-c]pyrazol-6-one
CID 168879017
5-(5-methoxy-3-pyridinyl)-2-(6-pyrrolidin-1-yl-3-pyridinyl)-4H-pyrrolo[3,4-c]pyrazol-6-one
CID 168879029
5-[6-[3-(tert-butylamino)pyrrolidin-1-yl]-3-pyridinyl]-2-(4-chlorophenyl)-4H-pyrrolo[3,4-c]pyrazol-6-one;2-(4-chlorophenyl)-5-[6-[3-[(1-hydroxy-2-methylpropan-2-yl)amino]pyrrolidin-1-yl]-3-pyridinyl]-4H-pyrrolo[3,4-c]pyrazol-6-one;2-(4-chlorophenyl)-5-[6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]-4H-pyrrolo[3,4-c]pyrazol-6-one;2-(4-chlorophenyl)-5-[6-[(3S)-3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]-4H-pyrrolo[3,4-c]pyrazol-6-one;bis(2-(4-chlorophenyl)-5-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]-4H-pyrrolo[3,4-c]pyrazol-6-one);2-(4-chlorophenyl)-5-[6-[(3R)-3-methylpyrrolidin-1-yl]-3-pyridinyl]-4H-pyrrolo[3,4-c]pyrazol-6-one;N-[1-[5-[2-(4-chlorophenyl)-6-oxo-4H-pyrrolo[3,4-c]pyrazol-5-yl]-2-pyridinyl]pyrrolidin-3-yl]acetamide;N-[1-[5-[2-(4-chlorophenyl)-6-oxo-4H-pyrrolo[3,4-c]pyrazol-5-yl]-2-pyridinyl]pyrrolidin-3-yl]-N-ethylacetamide;N-[1-[5-[2-(4-chlorophenyl)-6-oxo-4H-pyrrolo[3,4-c]pyrazol-5-yl]-2-pyridinyl]pyrrolidin-3-yl]-N-methylacetamide;2-(4-chlorophenyl)-5-[6-(4-pyrrolidin-1-ylpiperidin-1-yl)-3-pyridinyl]-4H-pyrrolo[3,4-c]pyrazol-6-one;2-(4-chlorophenyl)-5-[6-(3-pyrrolidin-1-ylpyrrolidin-1-yl)-3-pyridinyl]-4H-pyrrolo[3,4-c]pyrazol-6-one
CID 160698204
2-[6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]-5-(1-propan-2-ylpyrazol-4-yl)-6H-pyrrolo[3,4-c]pyrazol-4-one
CID 166837094
2-[6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]-5-(1-methylpyrazol-3-yl)-6H-pyrrolo[3,4-c]pyrazol-4-one
CID 168786987

Frequently Asked Questions

What is the IUPAC name of 5-[6-[(3S)-3-aminopyrrolidin-1-yl]-3-pyridinyl]-2-(4-chlorophenyl)-4H-pyrrolo[3,4-c]pyrazol-6-one?
The IUPAC name of 5-[6-[(3S)-3-aminopyrrolidin-1-yl]-3-pyridinyl]-2-(4-chlorophenyl)-4H-pyrrolo[3,4-c]pyrazol-6-one (CID 46189674) is 5-[6-[(3S)-3-aminopyrrolidin-1-yl]-3-pyridinyl]-2-(4-chlorophenyl)-4H-pyrrolo[3,4-c]pyrazol-6-one.
What is the SMILES notation for 5-[6-[(3S)-3-aminopyrrolidin-1-yl]-3-pyridinyl]-2-(4-chlorophenyl)-4H-pyrrolo[3,4-c]pyrazol-6-one?
The canonical SMILES for 5-[6-[(3S)-3-aminopyrrolidin-1-yl]-3-pyridinyl]-2-(4-chlorophenyl)-4H-pyrrolo[3,4-c]pyrazol-6-one is N[C@H]1CCN(c2ccc(N3Cc4cn(-c5ccc(Cl)cc5)nc4C3=O)cn2)C1.
What is the InChIKey of 5-[6-[(3S)-3-aminopyrrolidin-1-yl]-3-pyridinyl]-2-(4-chlorophenyl)-4H-pyrrolo[3,4-c]pyrazol-6-one?
The InChIKey is LQQVAHVFDMZGKJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H19ClN6O/c21-14-1-3-16(4-2-14)27-11-13-10-26(20(28)19(13)24-27)17-5-6-18(23-9-17)25-8-7-15(22)12-25/h1-6,9,11,15H,7-8,10,12,22H2/t15-/m0/s1.
What are the key properties of 5-[6-[(3S)-3-aminopyrrolidin-1-yl]-3-pyridinyl]-2-(4-chlorophenyl)-4H-pyrrolo[3,4-c]pyrazol-6-one?
5-[6-[(3S)-3-aminopyrrolidin-1-yl]-3-pyridinyl]-2-(4-chlorophenyl)-4H-pyrrolo[3,4-c]pyrazol-6-one has a molecular weight of 394.87 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[(3S)-3-aminopyrrolidin-1-yl]-3-pyridinyl]-2-(4-chlorophenyl)-4H-pyrrolo[3,4-c]pyrazol-6-one is sourced from PubChem (CID 46189674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).