1-(1,3-benzodioxol-5-yl)-3-[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione

C26H24ClN5O5 — CID 91633605

IUPAC1-(1,3-benzodioxol-5-yl)-3-[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
SMILESCc1[nH]n(-c2cccc(Cl)c2)c(=O)c1C1=C(N2CCN(C)CC2)C(=O)N(c2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C26H24ClN5O5/c1-15-21(25(34)32(28-15)18-5-3-4-16(27)12-18)22-23(30-10-8-29(2)9-11-30)26(35)31(24(22)33)17-6-7-19-20(13-17)37-14-36-19/h3-7,12-13,28H,8-11,14H2,1-2H3
InChIKeyLTBULIRXMFAGHL-UHFFFAOYSA-N
MW521.96 g/mol
LogP2.39
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-3-[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione

1-(1,3-benzodioxol-5-yl)-3-[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione (PubChem CID 91633605) has the molecular formula C26H24ClN5O5 and a molecular weight of 521.96 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
PubChem CID91633605
Molecular FormulaC26H24ClN5O5
Molecular Weight521.96 g/mol
Exact Mass521.15
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
SMILESCc1[nH]n(-c2cccc(Cl)c2)c(=O)c1C1=C(N2CCN(C)CC2)C(=O)N(c2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C26H24ClN5O5/c1-15-21(25(34)32(28-15)18-5-3-4-16(27)12-18)22-23(30-10-8-29(2)9-11-30)26(35)31(24(22)33)17-6-7-19-20(13-17)37-14-36-19/h3-7,12-13,28H,8-11,14H2,1-2H3
InChIKeyLTBULIRXMFAGHL-UHFFFAOYSA-N
XLogP2.39
TPSA100.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.96
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione (CID 91633605) is 1-(1,3-benzodioxol-5-yl)-3-[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione is Cc1[nH]n(-c2cccc(Cl)c2)c(=O)c1C1=C(N2CCN(C)CC2)C(=O)N(c2ccc3c(c2)OCO3)C1=O.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione?
The InChIKey is LTBULIRXMFAGHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN5O5/c1-15-21(25(34)32(28-15)18-5-3-4-16(27)12-18)22-23(30-10-8-29(2)9-11-30)26(35)31(24(22)33)17-6-7-19-20(13-17)37-14-36-19/h3-7,12-13,28H,8-11,14H2,1-2H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione?
1-(1,3-benzodioxol-5-yl)-3-[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione has a molecular weight of 521.96 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione is sourced from PubChem (CID 91633605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).