(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

C21H20N4O3 — CID 55399950

IUPAC(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)OCc2c(C#N)c(C)nn2-c2ccccc2)c1C
InChIInChI=1S/C21H20N4O3/c1-12-19(15(4)26)14(3)23-20(12)21(27)28-11-18-17(10-22)13(2)24-25(18)16-8-6-5-7-9-16/h5-9,23H,11H2,1-4H3
InChIKeyWGYOTUAUSSPRGR-UHFFFAOYSA-N
MW376.42 g/mol
LogP3.56
Rot. Bonds5

About (4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 55399950) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is (4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID55399950
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Name(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)OCc2c(C#N)c(C)nn2-c2ccccc2)c1C
InChIInChI=1S/C21H20N4O3/c1-12-19(15(4)26)14(3)23-20(12)21(27)28-11-18-17(10-22)13(2)24-25(18)16-8-6-5-7-9-16/h5-9,23H,11H2,1-4H3
InChIKeyWGYOTUAUSSPRGR-UHFFFAOYSA-N
XLogP3.56
TPSA100.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 3,4,5-trimethoxybenzoate
CID 55397114
(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 3-amino-4-chlorobenzoate
CID 42490131
[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 16591543
(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 4-[methyl(phenyl)sulfamoyl]benzoate
CID 46606321
(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 3-(benzenesulfonylmethyl)furan-2-carboxylate
CID 30908293
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
CID 8629037
(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 2-[(2-phenoxyacetyl)amino]acetate
CID 27916447
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2081549
(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 25309152
(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 2-(2-oxo-3-propylbenzimidazol-1-yl)acetate
CID 18204631
tert-butyl 2-[4-[(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methoxy]phenyl]acetate
CID 159646520
(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl-triphenylphosphanium
CID 71813499

Frequently Asked Questions

What is the IUPAC name of (4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of (4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 55399950) is (4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for (4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for (4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is CC(=O)c1c(C)[nH]c(C(=O)OCc2c(C#N)c(C)nn2-c2ccccc2)c1C.
What is the InChIKey of (4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is WGYOTUAUSSPRGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-12-19(15(4)26)14(3)23-20(12)21(27)28-11-18-17(10-22)13(2)24-25(18)16-8-6-5-7-9-16/h5-9,23H,11H2,1-4H3.
What are the key properties of (4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 376.42 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 55399950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).