N-[5-[4-(2-aminoethoxy)-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]-1-benzylpyrazole-4-carboxamide

C28H26N4O3 — CID 58117437

IUPACN-[5-[4-(2-aminoethoxy)-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]-1-benzylpyrazole-4-carboxamide
SMILESNCCOc1cccc2c1C=C(C1=CC(NC(=O)c3cnn(Cc4ccccc4)c3)=CCC1=O)C2
InChIInChI=1S/C28H26N4O3/c29-11-12-35-27-8-4-7-20-13-21(14-25(20)27)24-15-23(9-10-26(24)33)31-28(34)22-16-30-32(18-22)17-19-5-2-1-3-6-19/h1-9,14-16,18H,10-13,17,29H2,(H,31,34)
InChIKeyVNBBUCUSEYKMDQ-UHFFFAOYSA-N
MW466.54 g/mol
LogP3.42
Rot. Bonds8

About N-[5-[4-(2-aminoethoxy)-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]-1-benzylpyrazole-4-carboxamide

N-[5-[4-(2-aminoethoxy)-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]-1-benzylpyrazole-4-carboxamide (PubChem CID 58117437) has the molecular formula C28H26N4O3 and a molecular weight of 466.54 g/mol. Its IUPAC name is N-[5-[4-(2-aminoethoxy)-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]-1-benzylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-[4-(2-aminoethoxy)-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]-1-benzylpyrazole-4-carboxamide
PubChem CID58117437
Molecular FormulaC28H26N4O3
Molecular Weight466.54 g/mol
Exact Mass466.20
IUPAC NameN-[5-[4-(2-aminoethoxy)-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]-1-benzylpyrazole-4-carboxamide
SMILESNCCOc1cccc2c1C=C(C1=CC(NC(=O)c3cnn(Cc4ccccc4)c3)=CCC1=O)C2
InChIInChI=1S/C28H26N4O3/c29-11-12-35-27-8-4-7-20-13-21(14-25(20)27)24-15-23(9-10-26(24)33)31-28(34)22-16-30-32(18-22)17-19-5-2-1-3-6-19/h1-9,14-16,18H,10-13,17,29H2,(H,31,34)
InChIKeyVNBBUCUSEYKMDQ-UHFFFAOYSA-N
XLogP3.42
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-[4-(2-aminoethoxy)-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]-1-benzylpyrazole-4-carboxamide?
The IUPAC name of N-[5-[4-(2-aminoethoxy)-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]-1-benzylpyrazole-4-carboxamide (CID 58117437) is N-[5-[4-(2-aminoethoxy)-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]-1-benzylpyrazole-4-carboxamide.
What is the SMILES notation for N-[5-[4-(2-aminoethoxy)-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]-1-benzylpyrazole-4-carboxamide?
The canonical SMILES for N-[5-[4-(2-aminoethoxy)-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]-1-benzylpyrazole-4-carboxamide is NCCOc1cccc2c1C=C(C1=CC(NC(=O)c3cnn(Cc4ccccc4)c3)=CCC1=O)C2.
What is the InChIKey of N-[5-[4-(2-aminoethoxy)-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]-1-benzylpyrazole-4-carboxamide?
The InChIKey is VNBBUCUSEYKMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O3/c29-11-12-35-27-8-4-7-20-13-21(14-25(20)27)24-15-23(9-10-26(24)33)31-28(34)22-16-30-32(18-22)17-19-5-2-1-3-6-19/h1-9,14-16,18H,10-13,17,29H2,(H,31,34).
What are the key properties of N-[5-[4-(2-aminoethoxy)-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]-1-benzylpyrazole-4-carboxamide?
N-[5-[4-(2-aminoethoxy)-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]-1-benzylpyrazole-4-carboxamide has a molecular weight of 466.54 g/mol, XLogP of 3.42, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-(2-aminoethoxy)-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]-1-benzylpyrazole-4-carboxamide is sourced from PubChem (CID 58117437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).