N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-(1,3-dioxoisoindol-2-yl)hexanamide

C25H26N4O4 — CID 3524504

IUPACN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-(1,3-dioxoisoindol-2-yl)hexanamide
SMILESCc1c(NC(=O)CCCCCN2C(=O)c3ccccc3C2=O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C25H26N4O4/c1-17-22(25(33)29(27(17)2)18-11-5-3-6-12-18)26-21(30)15-7-4-10-16-28-23(31)19-13-8-9-14-20(19)24(28)32/h3,5-6,8-9,11-14H,4,7,10,15-16H2,1-2H3,(H,26,30)
InChIKeySNZRZRBNTFIVQL-UHFFFAOYSA-N
MW446.51 g/mol
LogP3.28
Rot. Bonds8

About N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-(1,3-dioxoisoindol-2-yl)hexanamide

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-(1,3-dioxoisoindol-2-yl)hexanamide (PubChem CID 3524504) has the molecular formula C25H26N4O4 and a molecular weight of 446.51 g/mol. Its IUPAC name is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-(1,3-dioxoisoindol-2-yl)hexanamide.

Molecular Properties

Compound NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-(1,3-dioxoisoindol-2-yl)hexanamide
PubChem CID3524504
Molecular FormulaC25H26N4O4
Molecular Weight446.51 g/mol
Exact Mass446.20
IUPAC NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-(1,3-dioxoisoindol-2-yl)hexanamide
SMILESCc1c(NC(=O)CCCCCN2C(=O)c3ccccc3C2=O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C25H26N4O4/c1-17-22(25(33)29(27(17)2)18-11-5-3-6-12-18)26-21(30)15-7-4-10-16-28-23(31)19-13-8-9-14-20(19)24(28)32/h3,5-6,8-9,11-14H,4,7,10,15-16H2,1-2H3,(H,26,30)
InChIKeySNZRZRBNTFIVQL-UHFFFAOYSA-N
XLogP3.28
TPSA93.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-(1,3-dioxoisoindol-2-yl)hexanamide?
The IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-(1,3-dioxoisoindol-2-yl)hexanamide (CID 3524504) is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-(1,3-dioxoisoindol-2-yl)hexanamide.
What is the SMILES notation for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-(1,3-dioxoisoindol-2-yl)hexanamide?
The canonical SMILES for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-(1,3-dioxoisoindol-2-yl)hexanamide is Cc1c(NC(=O)CCCCCN2C(=O)c3ccccc3C2=O)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-(1,3-dioxoisoindol-2-yl)hexanamide?
The InChIKey is SNZRZRBNTFIVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4/c1-17-22(25(33)29(27(17)2)18-11-5-3-6-12-18)26-21(30)15-7-4-10-16-28-23(31)19-13-8-9-14-20(19)24(28)32/h3,5-6,8-9,11-14H,4,7,10,15-16H2,1-2H3,(H,26,30).
What are the key properties of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-(1,3-dioxoisoindol-2-yl)hexanamide?
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-(1,3-dioxoisoindol-2-yl)hexanamide has a molecular weight of 446.51 g/mol, XLogP of 3.28, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-(1,3-dioxoisoindol-2-yl)hexanamide is sourced from PubChem (CID 3524504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).