[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate

C20H23ClN4O3 — CID 8987951

IUPAC[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
SMILESCc1ccc(Cn2nc(C)c(C(=O)O[C@H](C)C(=O)N(C)CCC#N)c2Cl)cc1
InChIInChI=1S/C20H23ClN4O3/c1-13-6-8-16(9-7-13)12-25-18(21)17(14(2)23-25)20(27)28-15(3)19(26)24(4)11-5-10-22/h6-9,15H,5,11-12H2,1-4H3/t15-/m1/s1
InChIKeyULJKNCLWAWHDFM-OAHLLOKOSA-N
MW402.88 g/mol
LogP3.12
Rot. Bonds7

About [(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate

[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate (PubChem CID 8987951) has the molecular formula C20H23ClN4O3 and a molecular weight of 402.88 g/mol. Its IUPAC name is [(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Name[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
PubChem CID8987951
Molecular FormulaC20H23ClN4O3
Molecular Weight402.88 g/mol
Exact Mass402.15
IUPAC Name[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
SMILESCc1ccc(Cn2nc(C)c(C(=O)O[C@H](C)C(=O)N(C)CCC#N)c2Cl)cc1
InChIInChI=1S/C20H23ClN4O3/c1-13-6-8-16(9-7-13)12-25-18(21)17(14(2)23-25)20(27)28-15(3)19(26)24(4)11-5-10-22/h6-9,15H,5,11-12H2,1-4H3/t15-/m1/s1
InChIKeyULJKNCLWAWHDFM-OAHLLOKOSA-N
XLogP3.12
TPSA88.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

[(2S)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 8987952
[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 8600570
[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 7355669
[2-[di(propan-2-yl)amino]-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 7355660
[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 8987938
[(2S)-1-oxo-1-(propylamino)propan-2-yl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 8986634
[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate
CID 8998584
[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 8959941
methyl 4-[[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]-methylamino]butanoate
CID 134033364
[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 8737066
[2-oxo-2-(propan-2-ylamino)ethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 7355653
[(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 7715261

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate?
The IUPAC name of [(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate (CID 8987951) is [(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate.
What is the SMILES notation for [(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate?
The canonical SMILES for [(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate is Cc1ccc(Cn2nc(C)c(C(=O)O[C@H](C)C(=O)N(C)CCC#N)c2Cl)cc1.
What is the InChIKey of [(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate?
The InChIKey is ULJKNCLWAWHDFM-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H23ClN4O3/c1-13-6-8-16(9-7-13)12-25-18(21)17(14(2)23-25)20(27)28-15(3)19(26)24(4)11-5-10-22/h6-9,15H,5,11-12H2,1-4H3/t15-/m1/s1.
What are the key properties of [(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate?
[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate has a molecular weight of 402.88 g/mol, XLogP of 3.12, 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] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 8987951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).