[1-(4-methoxyanilino)-1-oxopropan-2-yl] 5-methyl-1-phenylpyrazole-4-carboxylate

C21H21N3O4 — CID 46661785

IUPAC[1-(4-methoxyanilino)-1-oxopropan-2-yl] 5-methyl-1-phenylpyrazole-4-carboxylate
SMILESCOc1ccc(NC(=O)C(C)OC(=O)c2cnn(-c3ccccc3)c2C)cc1
InChIInChI=1S/C21H21N3O4/c1-14-19(13-22-24(14)17-7-5-4-6-8-17)21(26)28-15(2)20(25)23-16-9-11-18(27-3)12-10-16/h4-13,15H,1-3H3,(H,23,25)
InChIKeyYGIWADIGDJSXLK-UHFFFAOYSA-N
MW379.42 g/mol
LogP3.37
Rot. Bonds6

About [1-(4-methoxyanilino)-1-oxopropan-2-yl] 5-methyl-1-phenylpyrazole-4-carboxylate

[1-(4-methoxyanilino)-1-oxopropan-2-yl] 5-methyl-1-phenylpyrazole-4-carboxylate (PubChem CID 46661785) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is [1-(4-methoxyanilino)-1-oxopropan-2-yl] 5-methyl-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[1-(4-methoxyanilino)-1-oxopropan-2-yl] 5-methyl-1-phenylpyrazole-4-carboxylate
PubChem CID46661785
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name[1-(4-methoxyanilino)-1-oxopropan-2-yl] 5-methyl-1-phenylpyrazole-4-carboxylate
SMILESCOc1ccc(NC(=O)C(C)OC(=O)c2cnn(-c3ccccc3)c2C)cc1
InChIInChI=1S/C21H21N3O4/c1-14-19(13-22-24(14)17-7-5-4-6-8-17)21(26)28-15(2)20(25)23-16-9-11-18(27-3)12-10-16/h4-13,15H,1-3H3,(H,23,25)
InChIKeyYGIWADIGDJSXLK-UHFFFAOYSA-N
XLogP3.37
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 ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 5-methyl-1-phenylpyrazole-4-carboxylate
CID 42925864
[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 5-methyl-1-phenylpyrazole-4-carboxylate
CID 41272031
[1-(2-cyanoanilino)-1-oxopropan-2-yl] 5-methyl-1-phenylpyrazole-4-carboxylate
CID 46661958
[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 8881452
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2,4-dimethylquinoline-3-carboxylate
CID 55426792
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2,5-dimethoxybenzoate
CID 7561093
[(2R)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 5-methyl-1-phenylpyrazole-4-carboxylate
CID 25377196
N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-5-methyl-1-phenylpyrazole-4-carboxamide
CID 122287009
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-(1-phenylpyrazol-4-yl)propanoate
CID 42920757
(E)-3-(4-methoxyphenyl)-1-(5-methyl-1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 31247775
[1-(3-acetylanilino)-1-oxopropan-2-yl] 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate
CID 46425878
[(2R)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 8881887

Frequently Asked Questions

What is the IUPAC name of [1-(4-methoxyanilino)-1-oxopropan-2-yl] 5-methyl-1-phenylpyrazole-4-carboxylate?
The IUPAC name of [1-(4-methoxyanilino)-1-oxopropan-2-yl] 5-methyl-1-phenylpyrazole-4-carboxylate (CID 46661785) is [1-(4-methoxyanilino)-1-oxopropan-2-yl] 5-methyl-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for [1-(4-methoxyanilino)-1-oxopropan-2-yl] 5-methyl-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for [1-(4-methoxyanilino)-1-oxopropan-2-yl] 5-methyl-1-phenylpyrazole-4-carboxylate is COc1ccc(NC(=O)C(C)OC(=O)c2cnn(-c3ccccc3)c2C)cc1.
What is the InChIKey of [1-(4-methoxyanilino)-1-oxopropan-2-yl] 5-methyl-1-phenylpyrazole-4-carboxylate?
The InChIKey is YGIWADIGDJSXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-14-19(13-22-24(14)17-7-5-4-6-8-17)21(26)28-15(2)20(25)23-16-9-11-18(27-3)12-10-16/h4-13,15H,1-3H3,(H,23,25).
What are the key properties of [1-(4-methoxyanilino)-1-oxopropan-2-yl] 5-methyl-1-phenylpyrazole-4-carboxylate?
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 5-methyl-1-phenylpyrazole-4-carboxylate has a molecular weight of 379.42 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methoxyanilino)-1-oxopropan-2-yl] 5-methyl-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 46661785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).