ethyl 5-benzamido-1-(2-benzoyloxyethyl)pyrazole-4-carboxylate

C22H21N3O5 — CID 6620111

IUPACethyl 5-benzamido-1-(2-benzoyloxyethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(CCOC(=O)c2ccccc2)c1NC(=O)c1ccccc1
InChIInChI=1S/C22H21N3O5/c1-2-29-22(28)18-15-23-25(13-14-30-21(27)17-11-7-4-8-12-17)19(18)24-20(26)16-9-5-3-6-10-16/h3-12,15H,2,13-14H2,1H3,(H,24,26)
InChIKeyWVKLFTSXQNVVCJ-UHFFFAOYSA-N
MW407.43 g/mol
LogP3.17
Rot. Bonds8

About ethyl 5-benzamido-1-(2-benzoyloxyethyl)pyrazole-4-carboxylate

ethyl 5-benzamido-1-(2-benzoyloxyethyl)pyrazole-4-carboxylate (PubChem CID 6620111) has the molecular formula C22H21N3O5 and a molecular weight of 407.43 g/mol. Its IUPAC name is ethyl 5-benzamido-1-(2-benzoyloxyethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-benzamido-1-(2-benzoyloxyethyl)pyrazole-4-carboxylate
PubChem CID6620111
Molecular FormulaC22H21N3O5
Molecular Weight407.43 g/mol
Exact Mass407.15
IUPAC Nameethyl 5-benzamido-1-(2-benzoyloxyethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(CCOC(=O)c2ccccc2)c1NC(=O)c1ccccc1
InChIInChI=1S/C22H21N3O5/c1-2-29-22(28)18-15-23-25(13-14-30-21(27)17-11-7-4-8-12-17)19(18)24-20(26)16-9-5-3-6-10-16/h3-12,15H,2,13-14H2,1H3,(H,24,26)
InChIKeyWVKLFTSXQNVVCJ-UHFFFAOYSA-N
XLogP3.17
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-benzamido-1-(2-benzoyloxyethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-benzamido-1-(2-benzoyloxyethyl)pyrazole-4-carboxylate (CID 6620111) is ethyl 5-benzamido-1-(2-benzoyloxyethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-benzamido-1-(2-benzoyloxyethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-benzamido-1-(2-benzoyloxyethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(CCOC(=O)c2ccccc2)c1NC(=O)c1ccccc1.
What is the InChIKey of ethyl 5-benzamido-1-(2-benzoyloxyethyl)pyrazole-4-carboxylate?
The InChIKey is WVKLFTSXQNVVCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5/c1-2-29-22(28)18-15-23-25(13-14-30-21(27)17-11-7-4-8-12-17)19(18)24-20(26)16-9-5-3-6-10-16/h3-12,15H,2,13-14H2,1H3,(H,24,26).
What are the key properties of ethyl 5-benzamido-1-(2-benzoyloxyethyl)pyrazole-4-carboxylate?
ethyl 5-benzamido-1-(2-benzoyloxyethyl)pyrazole-4-carboxylate has a molecular weight of 407.43 g/mol, XLogP of 3.17, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-benzamido-1-(2-benzoyloxyethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 6620111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).