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

C30H33Cl2N5O3 — CID 71585883

IUPAC2-[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
SMILESCC(=O)N1CCN(C(=O)Cn2nc3c(c2C(C)C)C(c2ccc(Cl)cc2C)N(c2cc(Cl)ccc2C)C3=O)CC1
InChIInChI=1S/C30H33Cl2N5O3/c1-17(2)28-26-27(33-36(28)16-25(39)35-12-10-34(11-13-35)20(5)38)30(40)37(24-15-22(32)7-6-18(24)3)29(26)23-9-8-21(31)14-19(23)4/h6-9,14-15,17,29H,10-13,16H2,1-5H3
InChIKeyYBBQYZSRNHSUCI-UHFFFAOYSA-N
MW582.53 g/mol
LogP5.37
Rot. Bonds5

About 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

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 (PubChem CID 71585883) has the molecular formula C30H33Cl2N5O3 and a molecular weight of 582.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID71585883
Molecular FormulaC30H33Cl2N5O3
Molecular Weight582.53 g/mol
Exact Mass581.20
IUPAC Name2-[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
SMILESCC(=O)N1CCN(C(=O)Cn2nc3c(c2C(C)C)C(c2ccc(Cl)cc2C)N(c2cc(Cl)ccc2C)C3=O)CC1
InChIInChI=1S/C30H33Cl2N5O3/c1-17(2)28-26-27(33-36(28)16-25(39)35-12-10-34(11-13-35)20(5)38)30(40)37(24-15-22(32)7-6-18(24)3)29(26)23-9-8-21(31)14-19(23)4/h6-9,14-15,17,29H,10-13,16H2,1-5H3
InChIKeyYBBQYZSRNHSUCI-UHFFFAOYSA-N
XLogP5.37
TPSA78.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.53
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 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
3-[(6-Chloro-1-oxo-4-phenyl-3-propanoylisoquinolin-2-yl)methyl]-1-ethylpyrazole-5-carboxamide
CID 44451589
3-[(6-Chloro-1-oxo-4-phenyl-3-propanoylisoquinolin-2-yl)methyl]-1-methylpyrazole-5-carboxamide
CID 44451616
5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-3-propan-2-yl-2-(pyridin-2-ylmethyl)-4H-pyrrolo[3,4-c]pyrazol-6-one
CID 71585475
Nvs-bet-2
CID 86291792
5-(5-chloro-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-4-(4-chlorophenyl)-1-cyclopropyl-3-methyl-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one
CID 86294098
4-(4-Chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-3-propan-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
CID 89611153
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
3-[(6-chloro-1-oxo-4-phenyl-3-propanoylisoquinolin-2-yl)methyl]-N,1-dimethylpyrazole-5-carboxamide
CID 44451612

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N1CCN(C(=O)Cn2nc3c(c2C(C)C)C(c2ccc(Cl)cc2C)N(c2cc(Cl)ccc2C)C3=O)CC1.
What is the InChIKey of 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?
The InChIKey is YBBQYZSRNHSUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33Cl2N5O3/c1-17(2)28-26-27(33-36(28)16-25(39)35-12-10-34(11-13-35)20(5)38)30(40)37(24-15-22(32)7-6-18(24)3)29(26)23-9-8-21(31)14-19(23)4/h6-9,14-15,17,29H,10-13,16H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 582.53 g/mol, XLogP of 5.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71585883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).