ethyl 1-[4-(1,2-diphenylethylcarbamoyl)phenyl]-4H-indeno[2,1-d]pyrazole-3-carboxylate

C34H29N3O3 — CID 46090741

IUPACethyl 1-[4-(1,2-diphenylethylcarbamoyl)phenyl]-4H-indeno[2,1-d]pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(C(=O)NC(Cc3ccccc3)c3ccccc3)cc2)c2c1Cc1ccccc1-2
InChIInChI=1S/C34H29N3O3/c1-2-40-34(39)31-29-22-26-15-9-10-16-28(26)32(29)37(36-31)27-19-17-25(18-20-27)33(38)35-30(24-13-7-4-8-14-24)21-23-11-5-3-6-12-23/h3-20,30H,2,21-22H2,1H3,(H,35,38)
InChIKeyJOYKUFNJIWWAKM-UHFFFAOYSA-N
MW527.62 g/mol
LogP6.33
Rot. Bonds8

About ethyl 1-[4-(1,2-diphenylethylcarbamoyl)phenyl]-4H-indeno[2,1-d]pyrazole-3-carboxylate

ethyl 1-[4-(1,2-diphenylethylcarbamoyl)phenyl]-4H-indeno[2,1-d]pyrazole-3-carboxylate (PubChem CID 46090741) has the molecular formula C34H29N3O3 and a molecular weight of 527.62 g/mol. Its IUPAC name is ethyl 1-[4-(1,2-diphenylethylcarbamoyl)phenyl]-4H-indeno[2,1-d]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-(1,2-diphenylethylcarbamoyl)phenyl]-4H-indeno[2,1-d]pyrazole-3-carboxylate
PubChem CID46090741
Molecular FormulaC34H29N3O3
Molecular Weight527.62 g/mol
Exact Mass527.22
IUPAC Nameethyl 1-[4-(1,2-diphenylethylcarbamoyl)phenyl]-4H-indeno[2,1-d]pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(C(=O)NC(Cc3ccccc3)c3ccccc3)cc2)c2c1Cc1ccccc1-2
InChIInChI=1S/C34H29N3O3/c1-2-40-34(39)31-29-22-26-15-9-10-16-28(26)32(29)37(36-31)27-19-17-25(18-20-27)33(38)35-30(24-13-7-4-8-14-24)21-23-11-5-3-6-12-23/h3-20,30H,2,21-22H2,1H3,(H,35,38)
InChIKeyJOYKUFNJIWWAKM-UHFFFAOYSA-N
XLogP6.33
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.62
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-(1,2-diphenylethylcarbamoyl)phenyl]-4H-indeno[2,1-d]pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-[4-(1,2-diphenylethylcarbamoyl)phenyl]-4H-indeno[2,1-d]pyrazole-3-carboxylate (CID 46090741) is ethyl 1-[4-(1,2-diphenylethylcarbamoyl)phenyl]-4H-indeno[2,1-d]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-[4-(1,2-diphenylethylcarbamoyl)phenyl]-4H-indeno[2,1-d]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-[4-(1,2-diphenylethylcarbamoyl)phenyl]-4H-indeno[2,1-d]pyrazole-3-carboxylate is CCOC(=O)c1nn(-c2ccc(C(=O)NC(Cc3ccccc3)c3ccccc3)cc2)c2c1Cc1ccccc1-2.
What is the InChIKey of ethyl 1-[4-(1,2-diphenylethylcarbamoyl)phenyl]-4H-indeno[2,1-d]pyrazole-3-carboxylate?
The InChIKey is JOYKUFNJIWWAKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29N3O3/c1-2-40-34(39)31-29-22-26-15-9-10-16-28(26)32(29)37(36-31)27-19-17-25(18-20-27)33(38)35-30(24-13-7-4-8-14-24)21-23-11-5-3-6-12-23/h3-20,30H,2,21-22H2,1H3,(H,35,38).
What are the key properties of ethyl 1-[4-(1,2-diphenylethylcarbamoyl)phenyl]-4H-indeno[2,1-d]pyrazole-3-carboxylate?
ethyl 1-[4-(1,2-diphenylethylcarbamoyl)phenyl]-4H-indeno[2,1-d]pyrazole-3-carboxylate has a molecular weight of 527.62 g/mol, XLogP of 6.33, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-(1,2-diphenylethylcarbamoyl)phenyl]-4H-indeno[2,1-d]pyrazole-3-carboxylate is sourced from PubChem (CID 46090741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).