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

C32H34N4O3 — CID 58117416

IUPAC1-benzyl-N-[5-[5-[1-(dimethylamino)-2-methylpropan-2-yl]oxy-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide
SMILESCN(C)CC(C)(C)Oc1ccc2c(c1)C=C(C1=CC(NC(=O)c3cnn(Cc4ccccc4)c3)=CCC1=O)C2
InChIInChI=1S/C32H34N4O3/c1-32(2,21-35(3)4)39-28-12-10-23-14-25(15-24(23)16-28)29-17-27(11-13-30(29)37)34-31(38)26-18-33-36(20-26)19-22-8-6-5-7-9-22/h5-12,15-18,20H,13-14,19,21H2,1-4H3,(H,34,38)
InChIKeyQVOQRFGIUGFMSN-UHFFFAOYSA-N
MW522.65 g/mol
LogP4.80
Rot. Bonds9

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

1-benzyl-N-[5-[5-[1-(dimethylamino)-2-methylpropan-2-yl]oxy-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide (PubChem CID 58117416) has the molecular formula C32H34N4O3 and a molecular weight of 522.65 g/mol. Its IUPAC name is 1-benzyl-N-[5-[5-[1-(dimethylamino)-2-methylpropan-2-yl]oxy-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[5-[5-[1-(dimethylamino)-2-methylpropan-2-yl]oxy-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide
PubChem CID58117416
Molecular FormulaC32H34N4O3
Molecular Weight522.65 g/mol
Exact Mass522.26
IUPAC Name1-benzyl-N-[5-[5-[1-(dimethylamino)-2-methylpropan-2-yl]oxy-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide
SMILESCN(C)CC(C)(C)Oc1ccc2c(c1)C=C(C1=CC(NC(=O)c3cnn(Cc4ccccc4)c3)=CCC1=O)C2
InChIInChI=1S/C32H34N4O3/c1-32(2,21-35(3)4)39-28-12-10-23-14-25(15-24(23)16-28)29-17-27(11-13-30(29)37)34-31(38)26-18-33-36(20-26)19-22-8-6-5-7-9-22/h5-12,15-18,20H,13-14,19,21H2,1-4H3,(H,34,38)
InChIKeyQVOQRFGIUGFMSN-UHFFFAOYSA-N
XLogP4.80
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
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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Related Compounds

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CID 169494310
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CID 171109184
CID 171109184
CID 171109185
CID 171109185
CID 171109186
CID 171109186
CID 145982901
CID 145982901
CID 172285857
CID 172285857
CID 172285864
CID 172285864
CID 172285880
CID 172285880
CID 172285894
CID 172285894
CID 172285921
CID 172285921

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[5-[5-[1-(dimethylamino)-2-methylpropan-2-yl]oxy-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide?
The IUPAC name of 1-benzyl-N-[5-[5-[1-(dimethylamino)-2-methylpropan-2-yl]oxy-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide (CID 58117416) is 1-benzyl-N-[5-[5-[1-(dimethylamino)-2-methylpropan-2-yl]oxy-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-[1-(dimethylamino)-2-methylpropan-2-yl]oxy-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide?
The canonical SMILES for 1-benzyl-N-[5-[5-[1-(dimethylamino)-2-methylpropan-2-yl]oxy-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide is CN(C)CC(C)(C)Oc1ccc2c(c1)C=C(C1=CC(NC(=O)c3cnn(Cc4ccccc4)c3)=CCC1=O)C2.
What is the InChIKey of 1-benzyl-N-[5-[5-[1-(dimethylamino)-2-methylpropan-2-yl]oxy-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide?
The InChIKey is QVOQRFGIUGFMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O3/c1-32(2,21-35(3)4)39-28-12-10-23-14-25(15-24(23)16-28)29-17-27(11-13-30(29)37)34-31(38)26-18-33-36(20-26)19-22-8-6-5-7-9-22/h5-12,15-18,20H,13-14,19,21H2,1-4H3,(H,34,38).
What are the key properties of 1-benzyl-N-[5-[5-[1-(dimethylamino)-2-methylpropan-2-yl]oxy-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide?
1-benzyl-N-[5-[5-[1-(dimethylamino)-2-methylpropan-2-yl]oxy-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, 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-[5-[1-(dimethylamino)-2-methylpropan-2-yl]oxy-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 58117416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).