1-benzyl-N-[5-[4-[2-(dimethylamino)ethoxy]-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide

C30H30N4O3 — CID 58117401

IUPAC1-benzyl-N-[5-[4-[2-(dimethylamino)ethoxy]-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide
SMILESCN(C)CCOc1cccc2c1C=C(C1=CC(NC(=O)c3cnn(Cc4ccccc4)c3)=CCC1=O)C2
InChIInChI=1S/C30H30N4O3/c1-33(2)13-14-37-29-10-6-9-22-15-23(16-27(22)29)26-17-25(11-12-28(26)35)32-30(36)24-18-31-34(20-24)19-21-7-4-3-5-8-21/h3-11,16-18,20H,12-15,19H2,1-2H3,(H,32,36)
InChIKeyAXWAJSCVUYSNSZ-UHFFFAOYSA-N
MW494.60 g/mol
LogP4.02
Rot. Bonds9

About 1-benzyl-N-[5-[4-[2-(dimethylamino)ethoxy]-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide

1-benzyl-N-[5-[4-[2-(dimethylamino)ethoxy]-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide (PubChem CID 58117401) has the molecular formula C30H30N4O3 and a molecular weight of 494.60 g/mol. Its IUPAC name is 1-benzyl-N-[5-[4-[2-(dimethylamino)ethoxy]-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[5-[4-[2-(dimethylamino)ethoxy]-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide
PubChem CID58117401
Molecular FormulaC30H30N4O3
Molecular Weight494.60 g/mol
Exact Mass494.23
IUPAC Name1-benzyl-N-[5-[4-[2-(dimethylamino)ethoxy]-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide
SMILESCN(C)CCOc1cccc2c1C=C(C1=CC(NC(=O)c3cnn(Cc4ccccc4)c3)=CCC1=O)C2
InChIInChI=1S/C30H30N4O3/c1-33(2)13-14-37-29-10-6-9-22-15-23(16-27(22)29)26-17-25(11-12-28(26)35)32-30(36)24-18-31-34(20-24)19-21-7-4-3-5-8-21/h3-11,16-18,20H,12-15,19H2,1-2H3,(H,32,36)
InChIKeyAXWAJSCVUYSNSZ-UHFFFAOYSA-N
XLogP4.02
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.60
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[5-[4-[2-(dimethylamino)ethoxy]-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide?
The IUPAC name of 1-benzyl-N-[5-[4-[2-(dimethylamino)ethoxy]-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide (CID 58117401) is 1-benzyl-N-[5-[4-[2-(dimethylamino)ethoxy]-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-N-[5-[4-[2-(dimethylamino)ethoxy]-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide?
The canonical SMILES for 1-benzyl-N-[5-[4-[2-(dimethylamino)ethoxy]-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide is CN(C)CCOc1cccc2c1C=C(C1=CC(NC(=O)c3cnn(Cc4ccccc4)c3)=CCC1=O)C2.
What is the InChIKey of 1-benzyl-N-[5-[4-[2-(dimethylamino)ethoxy]-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide?
The InChIKey is AXWAJSCVUYSNSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O3/c1-33(2)13-14-37-29-10-6-9-22-15-23(16-27(22)29)26-17-25(11-12-28(26)35)32-30(36)24-18-31-34(20-24)19-21-7-4-3-5-8-21/h3-11,16-18,20H,12-15,19H2,1-2H3,(H,32,36).
What are the key properties of 1-benzyl-N-[5-[4-[2-(dimethylamino)ethoxy]-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide?
1-benzyl-N-[5-[4-[2-(dimethylamino)ethoxy]-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide has a molecular weight of 494.60 g/mol, XLogP of 4.02, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[5-[4-[2-(dimethylamino)ethoxy]-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 58117401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).