[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate

C21H28N4O4 — CID 7690821

IUPAC[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
SMILESCC[C@@H](C)NC(=O)NC(=O)COC(=O)c1c(C)nn(Cc2ccc(C)cc2)c1C
InChIInChI=1S/C21H28N4O4/c1-6-14(3)22-21(28)23-18(26)12-29-20(27)19-15(4)24-25(16(19)5)11-17-9-7-13(2)8-10-17/h7-10,14H,6,11-12H2,1-5H3,(H2,22,23,26,28)/t14-/m1/s1
InChIKeyYAKKRXMKWHNJJN-CQSZACIVSA-N
MW400.48 g/mol
LogP2.64
Rot. Bonds7

About [2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate

[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate (PubChem CID 7690821) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is [2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
PubChem CID7690821
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC Name[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
SMILESCC[C@@H](C)NC(=O)NC(=O)COC(=O)c1c(C)nn(Cc2ccc(C)cc2)c1C
InChIInChI=1S/C21H28N4O4/c1-6-14(3)22-21(28)23-18(26)12-29-20(27)19-15(4)24-25(16(19)5)11-17-9-7-13(2)8-10-17/h7-10,14H,6,11-12H2,1-5H3,(H2,22,23,26,28)/t14-/m1/s1
InChIKeyYAKKRXMKWHNJJN-CQSZACIVSA-N
XLogP2.64
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate with MolForge

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Related Compounds

(2-benzamido-2-oxoethyl) 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 7690713
[2-(methylcarbamoylamino)-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 7690871
[2-(4-methoxyanilino)-2-oxoethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 7690785
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 41225505
[2-oxo-2-(propan-2-ylamino)ethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 7355653
[2-(2-fluoroanilino)-2-oxoethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 7690816
[2-(butan-2-ylamino)-2-oxoethyl] 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate
CID 18078979
[2-(ethylcarbamoylamino)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 2640008
[(2S)-1-oxo-1-(propylamino)propan-2-yl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 8986634
[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 8600570
[2-[benzyl(ethyl)amino]-2-oxoethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 7690818
N-[1-(4-ethoxyphenyl)ethyl]-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 18270907

Frequently Asked Questions

What is the IUPAC name of [2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate?
The IUPAC name of [2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate (CID 7690821) is [2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate.
What is the SMILES notation for [2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate?
The canonical SMILES for [2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate is CC[C@@H](C)NC(=O)NC(=O)COC(=O)c1c(C)nn(Cc2ccc(C)cc2)c1C.
What is the InChIKey of [2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate?
The InChIKey is YAKKRXMKWHNJJN-CQSZACIVSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-6-14(3)22-21(28)23-18(26)12-29-20(27)19-15(4)24-25(16(19)5)11-17-9-7-13(2)8-10-17/h7-10,14H,6,11-12H2,1-5H3,(H2,22,23,26,28)/t14-/m1/s1.
What are the key properties of [2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate?
[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate has a molecular weight of 400.48 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 7690821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).