(2-anilino-2-oxoethyl) 3,5-dimethyl-1-phenylpyrazole-4-carboxylate

C20H19N3O3 — CID 2667694

IUPAC(2-anilino-2-oxoethyl) 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
SMILESCc1nn(-c2ccccc2)c(C)c1C(=O)OCC(=O)Nc1ccccc1
InChIInChI=1S/C20H19N3O3/c1-14-19(15(2)23(22-14)17-11-7-4-8-12-17)20(25)26-13-18(24)21-16-9-5-3-6-10-16/h3-12H,13H2,1-2H3,(H,21,24)
InChIKeyNMLBAKFZMUSKEG-UHFFFAOYSA-N
MW349.39 g/mol
LogP3.28
Rot. Bonds5

About (2-anilino-2-oxoethyl) 3,5-dimethyl-1-phenylpyrazole-4-carboxylate

(2-anilino-2-oxoethyl) 3,5-dimethyl-1-phenylpyrazole-4-carboxylate (PubChem CID 2667694) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is (2-anilino-2-oxoethyl) 3,5-dimethyl-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name(2-anilino-2-oxoethyl) 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
PubChem CID2667694
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Name(2-anilino-2-oxoethyl) 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
SMILESCc1nn(-c2ccccc2)c(C)c1C(=O)OCC(=O)Nc1ccccc1
InChIInChI=1S/C20H19N3O3/c1-14-19(15(2)23(22-14)17-11-7-4-8-12-17)20(25)26-13-18(24)21-16-9-5-3-6-10-16/h3-12H,13H2,1-2H3,(H,21,24)
InChIKeyNMLBAKFZMUSKEG-UHFFFAOYSA-N
XLogP3.28
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3,5-Dimethyl-1-phenyl-1H-pyrazole-4-carboxylic acid ethyl ester
CID 656964
1-(4-Aminophenyl)-3,5-Dimethyl-1h-Pyrazole-4-Carboxylic Acid Ethyl Ester
CID 656966
3,6-dimethyl-1-phenylpyrano[4,3-c]pyrazol-4(1H)-one
CID 648662
[2-(Cyclohexylcarbamoylamino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 2116369
[2-(N-methylanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 3940515
[2-(2-Fluoroanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 4783799
[2-(2-Fluoroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 4791006
[1-(Cyclohexylamino)-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 16279506
3,6-dimethyl-2-phenylpyrano[4,3-c]pyrazol-4(2H)-one
CID 13584466
[2-(methylamino)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 2106191
[2-(4-Acetamidoanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 2551040
[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 2553847

Frequently Asked Questions

What is the IUPAC name of (2-anilino-2-oxoethyl) 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The IUPAC name of (2-anilino-2-oxoethyl) 3,5-dimethyl-1-phenylpyrazole-4-carboxylate (CID 2667694) is (2-anilino-2-oxoethyl) 3,5-dimethyl-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for (2-anilino-2-oxoethyl) 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for (2-anilino-2-oxoethyl) 3,5-dimethyl-1-phenylpyrazole-4-carboxylate is Cc1nn(-c2ccccc2)c(C)c1C(=O)OCC(=O)Nc1ccccc1.
What is the InChIKey of (2-anilino-2-oxoethyl) 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The InChIKey is NMLBAKFZMUSKEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3/c1-14-19(15(2)23(22-14)17-11-7-4-8-12-17)20(25)26-13-18(24)21-16-9-5-3-6-10-16/h3-12H,13H2,1-2H3,(H,21,24).
What are the key properties of (2-anilino-2-oxoethyl) 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
(2-anilino-2-oxoethyl) 3,5-dimethyl-1-phenylpyrazole-4-carboxylate has a molecular weight of 349.39 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-anilino-2-oxoethyl) 3,5-dimethyl-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 2667694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).