5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4-(4-chlorophenyl)-1-cyclopropyl-3-methyl-4H-pyrrolo[3,4-d]pyrazol-6-one

C21H18Cl2N4O2 — CID 86294098

IUPAC5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4-(4-chlorophenyl)-1-cyclopropyl-3-methyl-4H-pyrrolo[3,4-d]pyrazol-6-one
SMILESCc1nn(C2CC2)c2c1C(c1ccc(Cl)cc1)N(c1cc(Cl)c(=O)n(C)c1)C2=O
InChIInChI=1S/C21H18Cl2N4O2/c1-11-17-18(12-3-5-13(22)6-4-12)26(15-9-16(23)20(28)25(2)10-15)21(29)19(17)27(24-11)14-7-8-14/h3-6,9-10,14,18H,7-8H2,1-2H3
InChIKeyKILRLNJOBPEYAV-UHFFFAOYSA-N
MW429.31 g/mol
LogP4.28
Rot. Bonds3

About 5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4-(4-chlorophenyl)-1-cyclopropyl-3-methyl-4H-pyrrolo[3,4-d]pyrazol-6-one

5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4-(4-chlorophenyl)-1-cyclopropyl-3-methyl-4H-pyrrolo[3,4-d]pyrazol-6-one (PubChem CID 86294098) has the molecular formula C21H18Cl2N4O2 and a molecular weight of 429.31 g/mol. Its IUPAC name is 5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4-(4-chlorophenyl)-1-cyclopropyl-3-methyl-4H-pyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4-(4-chlorophenyl)-1-cyclopropyl-3-methyl-4H-pyrrolo[3,4-d]pyrazol-6-one
PubChem CID86294098
Molecular FormulaC21H18Cl2N4O2
Molecular Weight429.31 g/mol
Exact Mass428.08
IUPAC Name5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4-(4-chlorophenyl)-1-cyclopropyl-3-methyl-4H-pyrrolo[3,4-d]pyrazol-6-one
SMILESCc1nn(C2CC2)c2c1C(c1ccc(Cl)cc1)N(c1cc(Cl)c(=O)n(C)c1)C2=O
InChIInChI=1S/C21H18Cl2N4O2/c1-11-17-18(12-3-5-13(22)6-4-12)26(15-9-16(23)20(28)25(2)10-15)21(29)19(17)27(24-11)14-7-8-14/h3-6,9-10,14,18H,7-8H2,1-2H3
InChIKeyKILRLNJOBPEYAV-UHFFFAOYSA-N
XLogP4.28
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.31
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4-(4-chlorophenyl)-1-cyclopropyl-3-methyl-4H-pyrrolo[3,4-d]pyrazol-6-one with MolForge

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Related Compounds

Nvs-bet-1
CID 86294693
1H-Pyrazole-5-carboxamide, 3-[[6-chloro-1-oxo-3-(1-oxopropyl)-4-phenyl-2(1H)-isoquinolinyl]methyl]-N-cyclopropyl-1-methyl-
CID 11213972
3-[(6-chloro-1-oxo-4-phenyl-3-propanoylisoquinolin-2-yl)methyl]-N,N,1-trimethylpyrazole-5-carboxamide
CID 44451588
Nvs-bet-2
CID 86291792
4-(4-chloro-2-fluorophenyl)-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-ethyl-3-methyl-4H-pyrrolo[3,4-d]pyrazol-6-one
CID 91826363
4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-2-[2-(4-methylpiperazin-1-yl)ethyl]-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one
CID 71586366
5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-2-(3-methylbutyl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one
CID 71585578
5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-2-(3-methylbut-2-enyl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one
CID 71585580
5-(3-chloro-2-fluorophenyl)-4-(4-fluorophenyl)-2-(3-methylbutyl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one
CID 71585685
5-(3-chloro-2-fluorophenyl)-4-(3,4-difluorophenyl)-2-(3-methylbutyl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one
CID 71585686
5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-2-[2-(3-ethyl-2-oxoimidazolidin-1-yl)ethyl]-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one
CID 71585687
2-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one
CID 71585883

Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4-(4-chlorophenyl)-1-cyclopropyl-3-methyl-4H-pyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4-(4-chlorophenyl)-1-cyclopropyl-3-methyl-4H-pyrrolo[3,4-d]pyrazol-6-one (CID 86294098) is 5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4-(4-chlorophenyl)-1-cyclopropyl-3-methyl-4H-pyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4-(4-chlorophenyl)-1-cyclopropyl-3-methyl-4H-pyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4-(4-chlorophenyl)-1-cyclopropyl-3-methyl-4H-pyrrolo[3,4-d]pyrazol-6-one is Cc1nn(C2CC2)c2c1C(c1ccc(Cl)cc1)N(c1cc(Cl)c(=O)n(C)c1)C2=O.
What is the InChIKey of 5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4-(4-chlorophenyl)-1-cyclopropyl-3-methyl-4H-pyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is KILRLNJOBPEYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N4O2/c1-11-17-18(12-3-5-13(22)6-4-12)26(15-9-16(23)20(28)25(2)10-15)21(29)19(17)27(24-11)14-7-8-14/h3-6,9-10,14,18H,7-8H2,1-2H3.
What are the key properties of 5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4-(4-chlorophenyl)-1-cyclopropyl-3-methyl-4H-pyrrolo[3,4-d]pyrazol-6-one?
5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4-(4-chlorophenyl)-1-cyclopropyl-3-methyl-4H-pyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 429.31 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4-(4-chlorophenyl)-1-cyclopropyl-3-methyl-4H-pyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 86294098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).