1-(4-methylpiperazin-1-yl)-1-[4-oxo-3-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-8bH-indeno[1,2-c]pyrazol-5-yl]urea

C29H36N8O2 — CID 70155429

IUPAC1-(4-methylpiperazin-1-yl)-1-[4-oxo-3-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-8bH-indeno[1,2-c]pyrazol-5-yl]urea
SMILESCC(C)N1CCN(c2ccc(C3=C4C(=O)c5c(cccc5N(C(N)=O)N5CCN(C)CC5)C4N=N3)cc2)CC1
InChIInChI=1S/C29H36N8O2/c1-19(2)34-13-15-35(16-14-34)21-9-7-20(8-10-21)26-25-27(32-31-26)22-5-4-6-23(24(22)28(25)38)37(29(30)39)36-17-11-33(3)12-18-36/h4-10,19,27H,11-18H2,1-3H3,(H2,30,39)
InChIKeyZLOLJLHEJOPDSM-UHFFFAOYSA-N
MW528.66 g/mol
LogP3.38
Rot. Bonds5

About 1-(4-methylpiperazin-1-yl)-1-[4-oxo-3-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-8bH-indeno[1,2-c]pyrazol-5-yl]urea

1-(4-methylpiperazin-1-yl)-1-[4-oxo-3-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-8bH-indeno[1,2-c]pyrazol-5-yl]urea (PubChem CID 70155429) has the molecular formula C29H36N8O2 and a molecular weight of 528.66 g/mol. Its IUPAC name is 1-(4-methylpiperazin-1-yl)-1-[4-oxo-3-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-8bH-indeno[1,2-c]pyrazol-5-yl]urea.

Molecular Properties

Compound Name1-(4-methylpiperazin-1-yl)-1-[4-oxo-3-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-8bH-indeno[1,2-c]pyrazol-5-yl]urea
PubChem CID70155429
Molecular FormulaC29H36N8O2
Molecular Weight528.66 g/mol
Exact Mass528.30
IUPAC Name1-(4-methylpiperazin-1-yl)-1-[4-oxo-3-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-8bH-indeno[1,2-c]pyrazol-5-yl]urea
SMILESCC(C)N1CCN(c2ccc(C3=C4C(=O)c5c(cccc5N(C(N)=O)N5CCN(C)CC5)C4N=N3)cc2)CC1
InChIInChI=1S/C29H36N8O2/c1-19(2)34-13-15-35(16-14-34)21-9-7-20(8-10-21)26-25-27(32-31-26)22-5-4-6-23(24(22)28(25)38)37(29(30)39)36-17-11-33(3)12-18-36/h4-10,19,27H,11-18H2,1-3H3,(H2,30,39)
InChIKeyZLOLJLHEJOPDSM-UHFFFAOYSA-N
XLogP3.38
TPSA101.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.66
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Related Compounds

1-(4-methylpiperazin-1-yl)-3-[4-oxo-3-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-8bH-indeno[1,2-c]pyrazol-5-yl]urea
CID 70157072
1-[3-[4-(4-ethylpiperazin-1-yl)phenyl]-4-oxo-1H-indeno[2,1-d]pyrazol-5-yl]-1-(4-methylpiperazin-1-yl)urea
CID 70153860
1-morpholin-4-yl-1-[4-oxo-3-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1H-indeno[2,1-d]pyrazol-5-yl]urea
CID 22449106
2-[4-(3-chlorophenyl)piperazin-1-yl]-N,N-di(propan-2-yl)propanamide
CID 55430489
1-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 168696336
1-[4-(2,6-dichlorophenyl)phenyl]-4-methylpiperazine
CID 174765758
4-methyl-N-[5-[5-(morpholin-4-ylcarbamoylamino)-4-oxo-8bH-indeno[1,2-c]pyrazol-3-yl]thiophen-2-yl]piperazine-1-carboxamide
CID 68882544
2-amino-5-(4-propan-2-ylpiperazin-1-yl)benzoic acid
CID 60989507
N-(4-methylpiperazin-1-yl)-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]quinazolin-2-amine
CID 140543119
2-[[5-chloro-2-[3-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide
CID 153304887
N-[(2-hydroxycyclopentyl)methyl]-4-(4-propan-2-ylpiperazin-1-yl)benzamide
CID 111464001
1-(3-chlorophenyl)-4-methylpiperazine;tricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-amine
CID 174382709

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperazin-1-yl)-1-[4-oxo-3-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-8bH-indeno[1,2-c]pyrazol-5-yl]urea?
The IUPAC name of 1-(4-methylpiperazin-1-yl)-1-[4-oxo-3-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-8bH-indeno[1,2-c]pyrazol-5-yl]urea (CID 70155429) is 1-(4-methylpiperazin-1-yl)-1-[4-oxo-3-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-8bH-indeno[1,2-c]pyrazol-5-yl]urea.
What is the SMILES notation for 1-(4-methylpiperazin-1-yl)-1-[4-oxo-3-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-8bH-indeno[1,2-c]pyrazol-5-yl]urea?
The canonical SMILES for 1-(4-methylpiperazin-1-yl)-1-[4-oxo-3-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-8bH-indeno[1,2-c]pyrazol-5-yl]urea is CC(C)N1CCN(c2ccc(C3=C4C(=O)c5c(cccc5N(C(N)=O)N5CCN(C)CC5)C4N=N3)cc2)CC1.
What is the InChIKey of 1-(4-methylpiperazin-1-yl)-1-[4-oxo-3-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-8bH-indeno[1,2-c]pyrazol-5-yl]urea?
The InChIKey is ZLOLJLHEJOPDSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N8O2/c1-19(2)34-13-15-35(16-14-34)21-9-7-20(8-10-21)26-25-27(32-31-26)22-5-4-6-23(24(22)28(25)38)37(29(30)39)36-17-11-33(3)12-18-36/h4-10,19,27H,11-18H2,1-3H3,(H2,30,39).
What are the key properties of 1-(4-methylpiperazin-1-yl)-1-[4-oxo-3-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-8bH-indeno[1,2-c]pyrazol-5-yl]urea?
1-(4-methylpiperazin-1-yl)-1-[4-oxo-3-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-8bH-indeno[1,2-c]pyrazol-5-yl]urea has a molecular weight of 528.66 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperazin-1-yl)-1-[4-oxo-3-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-8bH-indeno[1,2-c]pyrazol-5-yl]urea is sourced from PubChem (CID 70155429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).