[1-(3-acetylanilino)-1-oxopropan-2-yl] 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate

C21H20N4O4 — CID 46425878

IUPAC[1-(3-acetylanilino)-1-oxopropan-2-yl] 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate
SMILESCC(=O)c1cccc(NC(=O)C(C)OC(=O)c2cnn(-c3ccccn3)c2C)c1
InChIInChI=1S/C21H20N4O4/c1-13-18(12-23-25(13)19-9-4-5-10-22-19)21(28)29-15(3)20(27)24-17-8-6-7-16(11-17)14(2)26/h4-12,15H,1-3H3,(H,24,27)
InChIKeyWOJVXINLGFCNIM-UHFFFAOYSA-N
MW392.42 g/mol
LogP2.96
Rot. Bonds6

About [1-(3-acetylanilino)-1-oxopropan-2-yl] 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate

[1-(3-acetylanilino)-1-oxopropan-2-yl] 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate (PubChem CID 46425878) has the molecular formula C21H20N4O4 and a molecular weight of 392.42 g/mol. Its IUPAC name is [1-(3-acetylanilino)-1-oxopropan-2-yl] 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[1-(3-acetylanilino)-1-oxopropan-2-yl] 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate
PubChem CID46425878
Molecular FormulaC21H20N4O4
Molecular Weight392.42 g/mol
Exact Mass392.15
IUPAC Name[1-(3-acetylanilino)-1-oxopropan-2-yl] 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate
SMILESCC(=O)c1cccc(NC(=O)C(C)OC(=O)c2cnn(-c3ccccn3)c2C)c1
InChIInChI=1S/C21H20N4O4/c1-13-18(12-23-25(13)19-9-4-5-10-22-19)21(28)29-15(3)20(27)24-17-8-6-7-16(11-17)14(2)26/h4-12,15H,1-3H3,(H,24,27)
InChIKeyWOJVXINLGFCNIM-UHFFFAOYSA-N
XLogP2.96
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(methylamino)benzoate
CID 7953511
[1-(3-acetylanilino)-1-oxopropan-2-yl] 7-phenylpyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 55665722
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-bromobenzoate
CID 2623845
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-ethoxybenzoate
CID 8606094
[1-(3-acetylanilino)-1-oxopropan-2-yl] 3-methylbenzoate
CID 6915148
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672321
N-(3-ethylphenyl)-5-methyl-1-pyridin-2-ylpyrazole-4-carboxamide
CID 15944134
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 7842363
[1-(3-acetylanilino)-1-oxopropan-2-yl] 1-ethylindole-3-carboxylate
CID 46640542
[1-(4-carbamoylanilino)-1-oxopropan-2-yl] 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate
CID 55511344
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 5-methyl-1-phenylpyrazole-4-carboxylate
CID 46661785
[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate
CID 55641128

Frequently Asked Questions

What is the IUPAC name of [1-(3-acetylanilino)-1-oxopropan-2-yl] 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate?
The IUPAC name of [1-(3-acetylanilino)-1-oxopropan-2-yl] 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate (CID 46425878) is [1-(3-acetylanilino)-1-oxopropan-2-yl] 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate.
What is the SMILES notation for [1-(3-acetylanilino)-1-oxopropan-2-yl] 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate?
The canonical SMILES for [1-(3-acetylanilino)-1-oxopropan-2-yl] 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate is CC(=O)c1cccc(NC(=O)C(C)OC(=O)c2cnn(-c3ccccn3)c2C)c1.
What is the InChIKey of [1-(3-acetylanilino)-1-oxopropan-2-yl] 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate?
The InChIKey is WOJVXINLGFCNIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4/c1-13-18(12-23-25(13)19-9-4-5-10-22-19)21(28)29-15(3)20(27)24-17-8-6-7-16(11-17)14(2)26/h4-12,15H,1-3H3,(H,24,27).
What are the key properties of [1-(3-acetylanilino)-1-oxopropan-2-yl] 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate?
[1-(3-acetylanilino)-1-oxopropan-2-yl] 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate has a molecular weight of 392.42 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-acetylanilino)-1-oxopropan-2-yl] 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate is sourced from PubChem (CID 46425878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).