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

C21H18N4O3 — CID 46661958

IUPAC[1-(2-cyanoanilino)-1-oxopropan-2-yl] 5-methyl-1-phenylpyrazole-4-carboxylate
SMILESCc1c(C(=O)OC(C)C(=O)Nc2ccccc2C#N)cnn1-c1ccccc1
InChIInChI=1S/C21H18N4O3/c1-14-18(13-23-25(14)17-9-4-3-5-10-17)21(27)28-15(2)20(26)24-19-11-7-6-8-16(19)12-22/h3-11,13,15H,1-2H3,(H,24,26)
InChIKeyFRWRRTWSOTXJLO-UHFFFAOYSA-N
MW374.40 g/mol
LogP3.24
Rot. Bonds5

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

[1-(2-cyanoanilino)-1-oxopropan-2-yl] 5-methyl-1-phenylpyrazole-4-carboxylate (PubChem CID 46661958) has the molecular formula C21H18N4O3 and a molecular weight of 374.40 g/mol. Its IUPAC name is [1-(2-cyanoanilino)-1-oxopropan-2-yl] 5-methyl-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[1-(2-cyanoanilino)-1-oxopropan-2-yl] 5-methyl-1-phenylpyrazole-4-carboxylate
PubChem CID46661958
Molecular FormulaC21H18N4O3
Molecular Weight374.40 g/mol
Exact Mass374.14
IUPAC Name[1-(2-cyanoanilino)-1-oxopropan-2-yl] 5-methyl-1-phenylpyrazole-4-carboxylate
SMILESCc1c(C(=O)OC(C)C(=O)Nc2ccccc2C#N)cnn1-c1ccccc1
InChIInChI=1S/C21H18N4O3/c1-14-18(13-23-25(14)17-9-4-3-5-10-17)21(27)28-15(2)20(26)24-19-11-7-6-8-16(19)12-22/h3-11,13,15H,1-2H3,(H,24,26)
InChIKeyFRWRRTWSOTXJLO-UHFFFAOYSA-N
XLogP3.24
TPSA97.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-methylbenzoate
CID 2604649
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 5-methyl-1-phenylpyrazole-4-carboxylate
CID 46661785
[(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] 2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxylate
CID 46792389
[1-(2-cyanoanilino)-1-oxopropan-2-yl] 6-methylpyridine-3-carboxylate
CID 42936096
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-methoxybenzoate
CID 2649798
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
CID 9009589
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate
CID 8907404
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 5-methyl-1-phenylpyrazole-4-carboxylate
CID 42925864
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 4-amino-5-chloro-2-methoxybenzoate
CID 8764580
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate
CID 7864771
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate
CID 8753085

Frequently Asked Questions

What is the IUPAC name of [1-(2-cyanoanilino)-1-oxopropan-2-yl] 5-methyl-1-phenylpyrazole-4-carboxylate?
The IUPAC name of [1-(2-cyanoanilino)-1-oxopropan-2-yl] 5-methyl-1-phenylpyrazole-4-carboxylate (CID 46661958) is [1-(2-cyanoanilino)-1-oxopropan-2-yl] 5-methyl-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for [1-(2-cyanoanilino)-1-oxopropan-2-yl] 5-methyl-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for [1-(2-cyanoanilino)-1-oxopropan-2-yl] 5-methyl-1-phenylpyrazole-4-carboxylate is Cc1c(C(=O)OC(C)C(=O)Nc2ccccc2C#N)cnn1-c1ccccc1.
What is the InChIKey of [1-(2-cyanoanilino)-1-oxopropan-2-yl] 5-methyl-1-phenylpyrazole-4-carboxylate?
The InChIKey is FRWRRTWSOTXJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3/c1-14-18(13-23-25(14)17-9-4-3-5-10-17)21(27)28-15(2)20(26)24-19-11-7-6-8-16(19)12-22/h3-11,13,15H,1-2H3,(H,24,26).
What are the key properties of [1-(2-cyanoanilino)-1-oxopropan-2-yl] 5-methyl-1-phenylpyrazole-4-carboxylate?
[1-(2-cyanoanilino)-1-oxopropan-2-yl] 5-methyl-1-phenylpyrazole-4-carboxylate has a molecular weight of 374.40 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-cyanoanilino)-1-oxopropan-2-yl] 5-methyl-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 46661958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).