[2-(dimethylamino)-2-oxo-1-phenylethyl] 3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate

C21H22N4O4 — CID 55560726

IUPAC[2-(dimethylamino)-2-oxo-1-phenylethyl] 3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate
SMILESCN(C)C(=O)C(OC(=O)C1=NN(c2ccccc2)C(C(N)=O)C1)c1ccccc1
InChIInChI=1S/C21H22N4O4/c1-24(2)20(27)18(14-9-5-3-6-10-14)29-21(28)16-13-17(19(22)26)25(23-16)15-11-7-4-8-12-15/h3-12,17-18H,13H2,1-2H3,(H2,22,26)
InChIKeyLJNDBBFKORRNQZ-UHFFFAOYSA-N
MW394.43 g/mol
LogP1.48
Rot. Bonds6

About [2-(dimethylamino)-2-oxo-1-phenylethyl] 3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate

[2-(dimethylamino)-2-oxo-1-phenylethyl] 3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate (PubChem CID 55560726) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is [2-(dimethylamino)-2-oxo-1-phenylethyl] 3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate.

Molecular Properties

Compound Name[2-(dimethylamino)-2-oxo-1-phenylethyl] 3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate
PubChem CID55560726
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name[2-(dimethylamino)-2-oxo-1-phenylethyl] 3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate
SMILESCN(C)C(=O)C(OC(=O)C1=NN(c2ccccc2)C(C(N)=O)C1)c1ccccc1
InChIInChI=1S/C21H22N4O4/c1-24(2)20(27)18(14-9-5-3-6-10-14)29-21(28)16-13-17(19(22)26)25(23-16)15-11-7-4-8-12-15/h3-12,17-18H,13H2,1-2H3,(H2,22,26)
InChIKeyLJNDBBFKORRNQZ-UHFFFAOYSA-N
XLogP1.48
TPSA105.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(E)-but-2-enyl] 3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 56807951
[(Z)-but-2-enyl] (3S)-3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 96538553
prop-2-enyl (3S)-3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 94026024
5-N-benzhydryl-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
CID 46577919
[(S)-cyano(cyclohexyl)methyl] (3S)-3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 99781150
cycloheptyl 3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 91641460
cyclohexyl 3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 55561698
(4-acetamidophenyl) (3R)-3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 51934163
[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 3-aminopyrazine-2-carboxylate
CID 41074424
[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 4-carbamoylbenzoate
CID 27765842
(3R)-5-N-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
CID 52503104
(3S)-5-N-(furan-2-ylmethyl)-5-N-methyl-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
CID 36619318

Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)-2-oxo-1-phenylethyl] 3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
The IUPAC name of [2-(dimethylamino)-2-oxo-1-phenylethyl] 3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate (CID 55560726) is [2-(dimethylamino)-2-oxo-1-phenylethyl] 3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate.
What is the SMILES notation for [2-(dimethylamino)-2-oxo-1-phenylethyl] 3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
The canonical SMILES for [2-(dimethylamino)-2-oxo-1-phenylethyl] 3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate is CN(C)C(=O)C(OC(=O)C1=NN(c2ccccc2)C(C(N)=O)C1)c1ccccc1.
What is the InChIKey of [2-(dimethylamino)-2-oxo-1-phenylethyl] 3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
The InChIKey is LJNDBBFKORRNQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-24(2)20(27)18(14-9-5-3-6-10-14)29-21(28)16-13-17(19(22)26)25(23-16)15-11-7-4-8-12-15/h3-12,17-18H,13H2,1-2H3,(H2,22,26).
What are the key properties of [2-(dimethylamino)-2-oxo-1-phenylethyl] 3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
[2-(dimethylamino)-2-oxo-1-phenylethyl] 3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate has a molecular weight of 394.43 g/mol, XLogP of 1.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylamino)-2-oxo-1-phenylethyl] 3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate is sourced from PubChem (CID 55560726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).