[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 3-(2-methylphenyl)-1-phenylpyrazole-4-carboxylate

C24H24N4O3 — CID 8985144

IUPAC[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 3-(2-methylphenyl)-1-phenylpyrazole-4-carboxylate
SMILESCc1ccccc1-c1nn(-c2ccccc2)cc1C(=O)O[C@H](C)C(=O)N(C)CCC#N
InChIInChI=1S/C24H24N4O3/c1-17-10-7-8-13-20(17)22-21(16-28(26-22)19-11-5-4-6-12-19)24(30)31-18(2)23(29)27(3)15-9-14-25/h4-8,10-13,16,18H,9,15H2,1-3H3/t18-/m1/s1
InChIKeyUFXUCSVUSKYWLT-GOSISDBHSA-N
MW416.48 g/mol
LogP3.77
Rot. Bonds7

About [(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 3-(2-methylphenyl)-1-phenylpyrazole-4-carboxylate

[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 3-(2-methylphenyl)-1-phenylpyrazole-4-carboxylate (PubChem CID 8985144) has the molecular formula C24H24N4O3 and a molecular weight of 416.48 g/mol. Its IUPAC name is [(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 3-(2-methylphenyl)-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 3-(2-methylphenyl)-1-phenylpyrazole-4-carboxylate
PubChem CID8985144
Molecular FormulaC24H24N4O3
Molecular Weight416.48 g/mol
Exact Mass416.18
IUPAC Name[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 3-(2-methylphenyl)-1-phenylpyrazole-4-carboxylate
SMILESCc1ccccc1-c1nn(-c2ccccc2)cc1C(=O)O[C@H](C)C(=O)N(C)CCC#N
InChIInChI=1S/C24H24N4O3/c1-17-10-7-8-13-20(17)22-21(16-28(26-22)19-11-5-4-6-12-19)24(30)31-18(2)23(29)27(3)15-9-14-25/h4-8,10-13,16,18H,9,15H2,1-3H3/t18-/m1/s1
InChIKeyUFXUCSVUSKYWLT-GOSISDBHSA-N
XLogP3.77
TPSA88.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate
CID 9307971
[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate
CID 8953299
[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
CID 8739199
cyanomethyl 3-(2,4-dimethylphenyl)-1-phenylpyrazole-4-carboxylate
CID 7465547
[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 8959941
[(2R)-1-oxo-1-(propylamino)propan-2-yl] 3-(2-methoxyphenyl)-1-phenylpyrazole-4-carboxylate
CID 8985765
[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 8937107
[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2,4-diphenyl-1,3-thiazole-5-carboxylate
CID 8625789
[2-(2-cyanoethylamino)-2-oxoethyl] 3-(2,4-dimethylphenyl)-1-phenylpyrazole-4-carboxylate
CID 7684964
[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-(4-hydroxyphenyl)quinoline-4-carboxylate
CID 135777679
[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate
CID 9387313
[(2S)-1-amino-1-oxopropan-2-yl] 3-(3-methylphenyl)-1-phenylpyrazole-4-carboxylate
CID 7796860

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 3-(2-methylphenyl)-1-phenylpyrazole-4-carboxylate?
The IUPAC name of [(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 3-(2-methylphenyl)-1-phenylpyrazole-4-carboxylate (CID 8985144) is [(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 3-(2-methylphenyl)-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for [(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 3-(2-methylphenyl)-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for [(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 3-(2-methylphenyl)-1-phenylpyrazole-4-carboxylate is Cc1ccccc1-c1nn(-c2ccccc2)cc1C(=O)O[C@H](C)C(=O)N(C)CCC#N.
What is the InChIKey of [(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 3-(2-methylphenyl)-1-phenylpyrazole-4-carboxylate?
The InChIKey is UFXUCSVUSKYWLT-GOSISDBHSA-N. The full InChI is InChI=1S/C24H24N4O3/c1-17-10-7-8-13-20(17)22-21(16-28(26-22)19-11-5-4-6-12-19)24(30)31-18(2)23(29)27(3)15-9-14-25/h4-8,10-13,16,18H,9,15H2,1-3H3/t18-/m1/s1.
What are the key properties of [(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 3-(2-methylphenyl)-1-phenylpyrazole-4-carboxylate?
[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 3-(2-methylphenyl)-1-phenylpyrazole-4-carboxylate has a molecular weight of 416.48 g/mol, XLogP of 3.77, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 3-(2-methylphenyl)-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 8985144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).