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

C21H20N2O4 — CID 42925864

IUPAC[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 5-methyl-1-phenylpyrazole-4-carboxylate
SMILESCOc1ccc(C(=O)C(C)OC(=O)c2cnn(-c3ccccc3)c2C)cc1
InChIInChI=1S/C21H20N2O4/c1-14-19(13-22-23(14)17-7-5-4-6-8-17)21(25)27-15(2)20(24)16-9-11-18(26-3)12-10-16/h4-13,15H,1-3H3
InChIKeyXAXVRACSBAGCEB-UHFFFAOYSA-N
MW364.40 g/mol
LogP3.62
Rot. Bonds6

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

[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 5-methyl-1-phenylpyrazole-4-carboxylate (PubChem CID 42925864) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 5-methyl-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 5-methyl-1-phenylpyrazole-4-carboxylate
PubChem CID42925864
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Name[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 5-methyl-1-phenylpyrazole-4-carboxylate
SMILESCOc1ccc(C(=O)C(C)OC(=O)c2cnn(-c3ccccc3)c2C)cc1
InChIInChI=1S/C21H20N2O4/c1-14-19(13-22-23(14)17-7-5-4-6-8-17)21(25)27-15(2)20(24)16-9-11-18(26-3)12-10-16/h4-13,15H,1-3H3
InChIKeyXAXVRACSBAGCEB-UHFFFAOYSA-N
XLogP3.62
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(4-methoxyanilino)-1-oxopropan-2-yl] 5-methyl-1-phenylpyrazole-4-carboxylate
CID 46661785
[(2R)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 5-methyl-1-phenylpyrazole-4-carboxylate
CID 25377196
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] benzoate
CID 13123780
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 7484933
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-benzoylbenzoate
CID 7815167
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
CID 7171308
[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 5-methyl-1-phenylpyrazole-4-carboxylate
CID 41272031
(E)-3-(4-methoxyphenyl)-1-(5-methyl-1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 31247775
[1-(2-cyanoanilino)-1-oxopropan-2-yl] 5-methyl-1-phenylpyrazole-4-carboxylate
CID 46661958
(1-oxo-1-phenylpropan-2-yl) 7-methoxy-2-methylquinoline-3-carboxylate
CID 42894703
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2,4-dimethylquinoline-3-carboxylate
CID 8825277
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-(tetrazol-1-yl)benzoate
CID 7399486

Frequently Asked Questions

What is the IUPAC name of [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 5-methyl-1-phenylpyrazole-4-carboxylate?
The IUPAC name of [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 5-methyl-1-phenylpyrazole-4-carboxylate (CID 42925864) is [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 5-methyl-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 5-methyl-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 5-methyl-1-phenylpyrazole-4-carboxylate is COc1ccc(C(=O)C(C)OC(=O)c2cnn(-c3ccccc3)c2C)cc1.
What is the InChIKey of [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 5-methyl-1-phenylpyrazole-4-carboxylate?
The InChIKey is XAXVRACSBAGCEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-14-19(13-22-23(14)17-7-5-4-6-8-17)21(25)27-15(2)20(24)16-9-11-18(26-3)12-10-16/h4-13,15H,1-3H3.
What are the key properties of [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 5-methyl-1-phenylpyrazole-4-carboxylate?
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 5-methyl-1-phenylpyrazole-4-carboxylate has a molecular weight of 364.40 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 5-methyl-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 42925864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).