ethyl 1-[4-(2,3-dihydro-1H-inden-1-ylcarbamoyl)phenyl]-5-(2-methylphenyl)pyrazole-3-carboxylate

C29H27N3O3 — CID 46082552

IUPACethyl 1-[4-(2,3-dihydro-1H-inden-1-ylcarbamoyl)phenyl]-5-(2-methylphenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2C)n(-c2ccc(C(=O)NC3CCc4ccccc43)cc2)n1
InChIInChI=1S/C29H27N3O3/c1-3-35-29(34)26-18-27(23-10-6-4-8-19(23)2)32(31-26)22-15-12-21(13-16-22)28(33)30-25-17-14-20-9-5-7-11-24(20)25/h4-13,15-16,18,25H,3,14,17H2,1-2H3,(H,30,33)
InChIKeyJYNSSNPFFBLFGX-UHFFFAOYSA-N
MW465.55 g/mol
LogP5.44
Rot. Bonds6

About ethyl 1-[4-(2,3-dihydro-1H-inden-1-ylcarbamoyl)phenyl]-5-(2-methylphenyl)pyrazole-3-carboxylate

ethyl 1-[4-(2,3-dihydro-1H-inden-1-ylcarbamoyl)phenyl]-5-(2-methylphenyl)pyrazole-3-carboxylate (PubChem CID 46082552) has the molecular formula C29H27N3O3 and a molecular weight of 465.55 g/mol. Its IUPAC name is ethyl 1-[4-(2,3-dihydro-1H-inden-1-ylcarbamoyl)phenyl]-5-(2-methylphenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-(2,3-dihydro-1H-inden-1-ylcarbamoyl)phenyl]-5-(2-methylphenyl)pyrazole-3-carboxylate
PubChem CID46082552
Molecular FormulaC29H27N3O3
Molecular Weight465.55 g/mol
Exact Mass465.21
IUPAC Nameethyl 1-[4-(2,3-dihydro-1H-inden-1-ylcarbamoyl)phenyl]-5-(2-methylphenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2C)n(-c2ccc(C(=O)NC3CCc4ccccc43)cc2)n1
InChIInChI=1S/C29H27N3O3/c1-3-35-29(34)26-18-27(23-10-6-4-8-19(23)2)32(31-26)22-15-12-21(13-16-22)28(33)30-25-17-14-20-9-5-7-11-24(20)25/h4-13,15-16,18,25H,3,14,17H2,1-2H3,(H,30,33)
InChIKeyJYNSSNPFFBLFGX-UHFFFAOYSA-N
XLogP5.44
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.55
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-[4-(2,3-dihydro-1H-inden-1-ylcarbamoyl)phenyl]-5-pentan-3-ylpyrazole-3-carboxylate
CID 46082030
ethyl 1-[4-(2-ethylpiperidine-1-carbonyl)phenyl]-5-(2-methylphenyl)pyrazole-3-carboxylate
CID 46082358
N-(2,3-dihydro-1H-inden-1-yl)-4-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 24609298
ethyl 4-(2,3-dihydro-1H-inden-1-ylamino)benzoate
CID 43321711
ethyl N-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]phenyl]carbamate
CID 9210778
N-[(1S)-2,3-dihydro-1H-inden-1-yl]-1-(4-ethoxyphenyl)triazole-4-carboxamide
CID 92702195
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2512294
ethyl 1-[4-[[(2S)-3,3-dimethylbutan-2-yl]carbamoyl]phenyl]-5-naphthalen-2-ylpyrazole-3-carboxylate
CID 92820089
ethyl 5-(2,4-dichlorophenyl)-1-[4-(pyridin-2-ylmethylcarbamoyl)phenyl]pyrazole-3-carboxylate
CID 46084884
ethyl 5-(3,4-dimethylphenyl)-1-[4-[[(2S)-4-phenylbutan-2-yl]carbamoyl]phenyl]pyrazole-3-carboxylate
CID 92820206
ethyl 5-(2,4-dichlorophenyl)-1-[4-[[(2S)-4-methylpentan-2-yl]carbamoyl]phenyl]pyrazole-3-carboxylate
CID 92772738
N-(2,3-dihydro-1H-inden-1-yl)-4-(2-oxoimidazolidin-1-yl)benzamide
CID 51299494

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-(2,3-dihydro-1H-inden-1-ylcarbamoyl)phenyl]-5-(2-methylphenyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-[4-(2,3-dihydro-1H-inden-1-ylcarbamoyl)phenyl]-5-(2-methylphenyl)pyrazole-3-carboxylate (CID 46082552) is ethyl 1-[4-(2,3-dihydro-1H-inden-1-ylcarbamoyl)phenyl]-5-(2-methylphenyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-[4-(2,3-dihydro-1H-inden-1-ylcarbamoyl)phenyl]-5-(2-methylphenyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-[4-(2,3-dihydro-1H-inden-1-ylcarbamoyl)phenyl]-5-(2-methylphenyl)pyrazole-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2C)n(-c2ccc(C(=O)NC3CCc4ccccc43)cc2)n1.
What is the InChIKey of ethyl 1-[4-(2,3-dihydro-1H-inden-1-ylcarbamoyl)phenyl]-5-(2-methylphenyl)pyrazole-3-carboxylate?
The InChIKey is JYNSSNPFFBLFGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O3/c1-3-35-29(34)26-18-27(23-10-6-4-8-19(23)2)32(31-26)22-15-12-21(13-16-22)28(33)30-25-17-14-20-9-5-7-11-24(20)25/h4-13,15-16,18,25H,3,14,17H2,1-2H3,(H,30,33).
What are the key properties of ethyl 1-[4-(2,3-dihydro-1H-inden-1-ylcarbamoyl)phenyl]-5-(2-methylphenyl)pyrazole-3-carboxylate?
ethyl 1-[4-(2,3-dihydro-1H-inden-1-ylcarbamoyl)phenyl]-5-(2-methylphenyl)pyrazole-3-carboxylate has a molecular weight of 465.55 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-(2,3-dihydro-1H-inden-1-ylcarbamoyl)phenyl]-5-(2-methylphenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 46082552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).