[1-(2-methylanilino)-1-oxopropan-2-yl] 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate

C22H31N3O3 — CID 46648406

IUPAC[1-(2-methylanilino)-1-oxopropan-2-yl] 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate
SMILESCc1ccccc1NC(=O)C(C)OC(=O)CCc1c(C)nn(CC(C)C)c1C
InChIInChI=1S/C22H31N3O3/c1-14(2)13-25-17(5)19(16(4)24-25)11-12-21(26)28-18(6)22(27)23-20-10-8-7-9-15(20)3/h7-10,14,18H,11-13H2,1-6H3,(H,23,27)
InChIKeyQTASQQNWJJJNCL-UHFFFAOYSA-N
MW385.51 g/mol
LogP3.97
Rot. Bonds8

About [1-(2-methylanilino)-1-oxopropan-2-yl] 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate

[1-(2-methylanilino)-1-oxopropan-2-yl] 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate (PubChem CID 46648406) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is [1-(2-methylanilino)-1-oxopropan-2-yl] 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate.

Molecular Properties

Compound Name[1-(2-methylanilino)-1-oxopropan-2-yl] 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate
PubChem CID46648406
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC Name[1-(2-methylanilino)-1-oxopropan-2-yl] 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate
SMILESCc1ccccc1NC(=O)C(C)OC(=O)CCc1c(C)nn(CC(C)C)c1C
InChIInChI=1S/C22H31N3O3/c1-14(2)13-25-17(5)19(16(4)24-25)11-12-21(26)28-18(6)22(27)23-20-10-8-7-9-15(20)3/h7-10,14,18H,11-13H2,1-6H3,(H,23,27)
InChIKeyQTASQQNWJJJNCL-UHFFFAOYSA-N
XLogP3.97
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate
CID 46648363
[(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 27765922
[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate
CID 46650684
N-(3-acetamido-2-methylphenyl)-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanamide
CID 37067897
N-[2-(difluoromethoxy)phenyl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanamide
CID 37314274
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-ethyl-N-(2-methylphenyl)propanamide
CID 52564198
[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate
CID 27935138
(4-benzamidophenyl) 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate
CID 36670453
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 8783089
[(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 9064456
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 26012153
N-(5-amino-2-methylphenyl)-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanamide;hydrochloride
CID 120568461

Frequently Asked Questions

What is the IUPAC name of [1-(2-methylanilino)-1-oxopropan-2-yl] 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate?
The IUPAC name of [1-(2-methylanilino)-1-oxopropan-2-yl] 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate (CID 46648406) is [1-(2-methylanilino)-1-oxopropan-2-yl] 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate.
What is the SMILES notation for [1-(2-methylanilino)-1-oxopropan-2-yl] 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate?
The canonical SMILES for [1-(2-methylanilino)-1-oxopropan-2-yl] 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate is Cc1ccccc1NC(=O)C(C)OC(=O)CCc1c(C)nn(CC(C)C)c1C.
What is the InChIKey of [1-(2-methylanilino)-1-oxopropan-2-yl] 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate?
The InChIKey is QTASQQNWJJJNCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3/c1-14(2)13-25-17(5)19(16(4)24-25)11-12-21(26)28-18(6)22(27)23-20-10-8-7-9-15(20)3/h7-10,14,18H,11-13H2,1-6H3,(H,23,27).
What are the key properties of [1-(2-methylanilino)-1-oxopropan-2-yl] 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate?
[1-(2-methylanilino)-1-oxopropan-2-yl] 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate has a molecular weight of 385.51 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methylanilino)-1-oxopropan-2-yl] 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate is sourced from PubChem (CID 46648406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).