[(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate

C22H22ClN3O3 — CID 7715261

IUPAC[(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
SMILESCc1nn(Cc2ccccc2)c(Cl)c1C(=O)O[C@@H](C(=O)N(C)C)c1ccccc1
InChIInChI=1S/C22H22ClN3O3/c1-15-18(20(23)26(24-15)14-16-10-6-4-7-11-16)22(28)29-19(21(27)25(2)3)17-12-8-5-9-13-17/h4-13,19H,14H2,1-3H3/t19-/m1/s1
InChIKeyAHADTJYTVGNDJZ-LJQANCHMSA-N
MW411.89 g/mol
LogP3.88
Rot. Bonds6

About [(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate

[(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate (PubChem CID 7715261) has the molecular formula C22H22ClN3O3 and a molecular weight of 411.89 g/mol. Its IUPAC name is [(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
PubChem CID7715261
Molecular FormulaC22H22ClN3O3
Molecular Weight411.89 g/mol
Exact Mass411.13
IUPAC Name[(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
SMILESCc1nn(Cc2ccccc2)c(Cl)c1C(=O)O[C@@H](C(=O)N(C)C)c1ccccc1
InChIInChI=1S/C22H22ClN3O3/c1-15-18(20(23)26(24-15)14-16-10-6-4-7-11-16)22(28)29-19(21(27)25(2)3)17-12-8-5-9-13-17/h4-13,19H,14H2,1-3H3/t19-/m1/s1
InChIKeyAHADTJYTVGNDJZ-LJQANCHMSA-N
XLogP3.88
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate with MolForge

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Related Compounds

[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 8600575
[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 46810859
[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 1,3,5-trimethylpyrazole-4-carboxylate
CID 94785033
[(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 1,3,5-trimethylpyrazole-4-carboxylate
CID 94785035
[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 8737066
[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 8737055
1-benzyl-5-chloro-N,N-diethyl-3-methylpyrazole-4-carboxamide
CID 78777237
[2-oxo-2-(propan-2-ylamino)ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 7914061
[(2S)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 8987952
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 7914075
[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 8600573
[2-oxo-2-(1-phenylbutylamino)ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 55365796

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?
The IUPAC name of [(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate (CID 7715261) is [(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate.
What is the SMILES notation for [(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?
The canonical SMILES for [(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate is Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)O[C@@H](C(=O)N(C)C)c1ccccc1.
What is the InChIKey of [(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?
The InChIKey is AHADTJYTVGNDJZ-LJQANCHMSA-N. The full InChI is InChI=1S/C22H22ClN3O3/c1-15-18(20(23)26(24-15)14-16-10-6-4-7-11-16)22(28)29-19(21(27)25(2)3)17-12-8-5-9-13-17/h4-13,19H,14H2,1-3H3/t19-/m1/s1.
What are the key properties of [(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?
[(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate has a molecular weight of 411.89 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate is sourced from PubChem (CID 7715261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).