ethyl 1-benzyl-4-(1,5-dimethyl-6-oxo-3-pyridinyl)pyrazole-5-carboxylate

C20H21N3O3 — CID 135355390

IUPACethyl 1-benzyl-4-(1,5-dimethyl-6-oxo-3-pyridinyl)pyrazole-5-carboxylate
SMILESCCOC(=O)c1c(-c2cc(C)c(=O)n(C)c2)cnn1Cc1ccccc1
InChIInChI=1S/C20H21N3O3/c1-4-26-20(25)18-17(16-10-14(2)19(24)22(3)13-16)11-21-23(18)12-15-8-6-5-7-9-15/h5-11,13H,4,12H2,1-3H3
InChIKeyOVKVQAVEOBZLKZ-UHFFFAOYSA-N
MW351.41 g/mol
LogP2.78
Rot. Bonds5

About ethyl 1-benzyl-4-(1,5-dimethyl-6-oxo-3-pyridinyl)pyrazole-5-carboxylate

ethyl 1-benzyl-4-(1,5-dimethyl-6-oxo-3-pyridinyl)pyrazole-5-carboxylate (PubChem CID 135355390) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is ethyl 1-benzyl-4-(1,5-dimethyl-6-oxo-3-pyridinyl)pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-4-(1,5-dimethyl-6-oxo-3-pyridinyl)pyrazole-5-carboxylate
PubChem CID135355390
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Nameethyl 1-benzyl-4-(1,5-dimethyl-6-oxo-3-pyridinyl)pyrazole-5-carboxylate
SMILESCCOC(=O)c1c(-c2cc(C)c(=O)n(C)c2)cnn1Cc1ccccc1
InChIInChI=1S/C20H21N3O3/c1-4-26-20(25)18-17(16-10-14(2)19(24)22(3)13-16)11-21-23(18)12-15-8-6-5-7-9-15/h5-11,13H,4,12H2,1-3H3
InChIKeyOVKVQAVEOBZLKZ-UHFFFAOYSA-N
XLogP2.78
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 3-phenyl-1-(phenylmethyl)-1H-pyrazole-5-carboxylate
CID 3403603
Ethyl 1-(2-cyanoethyl)-3-phenylpyrazole-5-carboxylate
CID 2389332
Ethyl 1-(2-methylphenyl)-3-pyridin-3-ylpyrazole-5-carboxylate
CID 2405912
Ethyl 1-methyl-3-phenyl-1H-pyrazole-5-carboxylate
CID 4166529
2-oxo-2-phenylethyl 1-methyl-1H-pyrazole-3-carboxylate
CID 886795
Ethyl 1-benzyl-3-p-tolyl-1H-pyrazole-5-carboxylate
CID 15990984
2-Methyl-2H-pyrazole-3-carboxylic acid phenylcarbamoylmethyl ester
CID 4536747
[(2E)-3,7-dimethylocta-2,6-dienyl] 1-tert-butyl-3-phenylpyrazole-5-carboxylate
CID 52920576
ethyl 4-cyano-1-(4-methylphenyl)-1H-pyrazole-5-carboxylate
CID 1479401
2-Methyl-2H-pyrazole-3-carboxylic acid p-tolylcarbamoyl-methyl ester
CID 646602
1-Methyl-1H-pyrazole-3-carboxylic acid p-tolylcarbamoyl-methyl ester
CID 653594
dimethyl 1-(4-fluorobenzyl)-1H-pyrazole-3,5-dicarboxylate
CID 1251544

Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-4-(1,5-dimethyl-6-oxo-3-pyridinyl)pyrazole-5-carboxylate?
The IUPAC name of ethyl 1-benzyl-4-(1,5-dimethyl-6-oxo-3-pyridinyl)pyrazole-5-carboxylate (CID 135355390) is ethyl 1-benzyl-4-(1,5-dimethyl-6-oxo-3-pyridinyl)pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-4-(1,5-dimethyl-6-oxo-3-pyridinyl)pyrazole-5-carboxylate?
The canonical SMILES for ethyl 1-benzyl-4-(1,5-dimethyl-6-oxo-3-pyridinyl)pyrazole-5-carboxylate is CCOC(=O)c1c(-c2cc(C)c(=O)n(C)c2)cnn1Cc1ccccc1.
What is the InChIKey of ethyl 1-benzyl-4-(1,5-dimethyl-6-oxo-3-pyridinyl)pyrazole-5-carboxylate?
The InChIKey is OVKVQAVEOBZLKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-4-26-20(25)18-17(16-10-14(2)19(24)22(3)13-16)11-21-23(18)12-15-8-6-5-7-9-15/h5-11,13H,4,12H2,1-3H3.
What are the key properties of ethyl 1-benzyl-4-(1,5-dimethyl-6-oxo-3-pyridinyl)pyrazole-5-carboxylate?
ethyl 1-benzyl-4-(1,5-dimethyl-6-oxo-3-pyridinyl)pyrazole-5-carboxylate has a molecular weight of 351.41 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-4-(1,5-dimethyl-6-oxo-3-pyridinyl)pyrazole-5-carboxylate is sourced from PubChem (CID 135355390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).