[2-(3,4-dimethylanilino)-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate

C21H21N3O4 — CID 4794393

IUPAC[2-(3,4-dimethylanilino)-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
SMILESCOc1cn(-c2ccccc2)nc1C(=O)OCC(=O)Nc1ccc(C)c(C)c1
InChIInChI=1S/C21H21N3O4/c1-14-9-10-16(11-15(14)2)22-19(25)13-28-21(26)20-18(27-3)12-24(23-20)17-7-5-4-6-8-17/h4-12H,13H2,1-3H3,(H,22,25)
InChIKeyOUKNCNCAERSMHT-UHFFFAOYSA-N
MW379.42 g/mol
LogP3.29
Rot. Bonds6

About [2-(3,4-dimethylanilino)-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate

[2-(3,4-dimethylanilino)-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate (PubChem CID 4794393) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is [2-(3,4-dimethylanilino)-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate.

Molecular Properties

Compound Name[2-(3,4-dimethylanilino)-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
PubChem CID4794393
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name[2-(3,4-dimethylanilino)-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
SMILESCOc1cn(-c2ccccc2)nc1C(=O)OCC(=O)Nc1ccc(C)c(C)c1
InChIInChI=1S/C21H21N3O4/c1-14-9-10-16(11-15(14)2)22-19(25)13-28-21(26)20-18(27-3)12-24(23-20)17-7-5-4-6-8-17/h4-12H,13H2,1-3H3,(H,22,25)
InChIKeyOUKNCNCAERSMHT-UHFFFAOYSA-N
XLogP3.29
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-methoxy-N-(2-methoxy-5-methylphenyl)-1-phenylpyrazole-3-carboxamide
CID 7992588
Methyl 4-hydroxy-1-(4-phenylphenyl)pyrazole-3-carboxylate
CID 705937
Ethyl 4-hydroxy-1-naphthalen-2-ylpyrazole-3-carboxylate
CID 1228655
[2-(4-Methylanilino)-2-oxoethyl] 1-(4-chlorophenyl)-4-hydroxypyrazole-3-carboxylate
CID 2110947
[1-(N-ethylanilino)-1-oxopropan-2-yl] 4-hydroxy-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate
CID 16274755
ethyl 1-(3,4-dimethylphenyl)-4-hydroxy-1H-pyrazole-3-carboxylate
CID 730291
[2-(2,3-Dimethylanilino)-2-oxoethyl] 4-hydroxy-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate
CID 4856886
Methyl 4-[2-(2,3-dihydroindol-1-yl)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
CID 2442994
(4-Cyanophenyl)methyl 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 4792907
(1-Amino-1-oxopropan-2-yl) 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 16279495
[2-(2-Methylpropylamino)-2-oxoethyl] 4-hydroxy-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate
CID 4828978
methyl 4-[1-(4-fluorophenyl)-4-methoxy-1H-pyrazole-3-amido]benzoate
CID 25284365

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethylanilino)-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate?
The IUPAC name of [2-(3,4-dimethylanilino)-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate (CID 4794393) is [2-(3,4-dimethylanilino)-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate.
What is the SMILES notation for [2-(3,4-dimethylanilino)-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate?
The canonical SMILES for [2-(3,4-dimethylanilino)-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate is COc1cn(-c2ccccc2)nc1C(=O)OCC(=O)Nc1ccc(C)c(C)c1.
What is the InChIKey of [2-(3,4-dimethylanilino)-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate?
The InChIKey is OUKNCNCAERSMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-14-9-10-16(11-15(14)2)22-19(25)13-28-21(26)20-18(27-3)12-24(23-20)17-7-5-4-6-8-17/h4-12H,13H2,1-3H3,(H,22,25).
What are the key properties of [2-(3,4-dimethylanilino)-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate?
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate has a molecular weight of 379.42 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethylanilino)-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate is sourced from PubChem (CID 4794393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).