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

C32H34N4O3 — CID 58117310

IUPAC1-benzyl-N-[5-[5-[2-(diethylamino)ethoxy]-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide
SMILESCCN(CC)CCOc1ccc2c(c1)C=C(C1=CC(NC(=O)c3cnn(Cc4ccccc4)c3)=CCC1=O)C2
InChIInChI=1S/C32H34N4O3/c1-3-35(4-2)14-15-39-29-12-10-24-16-26(17-25(24)18-29)30-19-28(11-13-31(30)37)34-32(38)27-20-33-36(22-27)21-23-8-6-5-7-9-23/h5-12,17-20,22H,3-4,13-16,21H2,1-2H3,(H,34,38)
InChIKeyHTJOMAOCFMMMPM-UHFFFAOYSA-N
MW522.65 g/mol
LogP4.80
Rot. Bonds11

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

1-benzyl-N-[5-[5-[2-(diethylamino)ethoxy]-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide (PubChem CID 58117310) has the molecular formula C32H34N4O3 and a molecular weight of 522.65 g/mol. Its IUPAC name is 1-benzyl-N-[5-[5-[2-(diethylamino)ethoxy]-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[5-[5-[2-(diethylamino)ethoxy]-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide
PubChem CID58117310
Molecular FormulaC32H34N4O3
Molecular Weight522.65 g/mol
Exact Mass522.26
IUPAC Name1-benzyl-N-[5-[5-[2-(diethylamino)ethoxy]-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide
SMILESCCN(CC)CCOc1ccc2c(c1)C=C(C1=CC(NC(=O)c3cnn(Cc4ccccc4)c3)=CCC1=O)C2
InChIInChI=1S/C32H34N4O3/c1-3-35(4-2)14-15-39-29-12-10-24-16-26(17-25(24)18-29)30-19-28(11-13-31(30)37)34-32(38)27-20-33-36(22-27)21-23-8-6-5-7-9-23/h5-12,17-20,22H,3-4,13-16,21H2,1-2H3,(H,34,38)
InChIKeyHTJOMAOCFMMMPM-UHFFFAOYSA-N
XLogP4.80
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.65
LogP ≤ 54.80
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-[5-[2-(diethylamino)ethoxy]-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide?
The IUPAC name of 1-benzyl-N-[5-[5-[2-(diethylamino)ethoxy]-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide (CID 58117310) is 1-benzyl-N-[5-[5-[2-(diethylamino)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-[5-[2-(diethylamino)ethoxy]-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide?
The canonical SMILES for 1-benzyl-N-[5-[5-[2-(diethylamino)ethoxy]-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide is CCN(CC)CCOc1ccc2c(c1)C=C(C1=CC(NC(=O)c3cnn(Cc4ccccc4)c3)=CCC1=O)C2.
What is the InChIKey of 1-benzyl-N-[5-[5-[2-(diethylamino)ethoxy]-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide?
The InChIKey is HTJOMAOCFMMMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O3/c1-3-35(4-2)14-15-39-29-12-10-24-16-26(17-25(24)18-29)30-19-28(11-13-31(30)37)34-32(38)27-20-33-36(22-27)21-23-8-6-5-7-9-23/h5-12,17-20,22H,3-4,13-16,21H2,1-2H3,(H,34,38).
What are the key properties of 1-benzyl-N-[5-[5-[2-(diethylamino)ethoxy]-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide?
1-benzyl-N-[5-[5-[2-(diethylamino)ethoxy]-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide has a molecular weight of 522.65 g/mol, XLogP of 4.80, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[5-[5-[2-(diethylamino)ethoxy]-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 58117310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).