[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-(1,3,5-trimethylpyrazol-4-yl)acetate

C21H27N3O4 — CID 41403659

IUPAC[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-(1,3,5-trimethylpyrazol-4-yl)acetate
SMILESCc1nn(C)c(C)c1CC(=O)OCC(=O)c1ccc(NC(=O)C(C)(C)C)cc1
InChIInChI=1S/C21H27N3O4/c1-13-17(14(2)24(6)23-13)11-19(26)28-12-18(25)15-7-9-16(10-8-15)22-20(27)21(3,4)5/h7-10H,11-12H2,1-6H3,(H,22,27)
InChIKeySOMJGJFZWXADIW-UHFFFAOYSA-N
MW385.46 g/mol
LogP2.99
Rot. Bonds6

About [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-(1,3,5-trimethylpyrazol-4-yl)acetate

[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-(1,3,5-trimethylpyrazol-4-yl)acetate (PubChem CID 41403659) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-(1,3,5-trimethylpyrazol-4-yl)acetate.

Molecular Properties

Compound Name[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-(1,3,5-trimethylpyrazol-4-yl)acetate
PubChem CID41403659
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-(1,3,5-trimethylpyrazol-4-yl)acetate
SMILESCc1nn(C)c(C)c1CC(=O)OCC(=O)c1ccc(NC(=O)C(C)(C)C)cc1
InChIInChI=1S/C21H27N3O4/c1-13-17(14(2)24(6)23-13)11-19(26)28-12-18(25)15-7-9-16(10-8-15)22-20(27)21(3,4)5/h7-10H,11-12H2,1-6H3,(H,22,27)
InChIKeySOMJGJFZWXADIW-UHFFFAOYSA-N
XLogP2.99
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2,2-dimethyl-N-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]propanamide
CID 959383
[2-(4-tert-butylphenyl)-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate
CID 46673283
[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate
CID 7432871
[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2,3,4,5,6-pentamethylbenzoate
CID 7432130
[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 2-(1,3,5-trimethylpyrazol-4-yl)acetate
CID 37238543
[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8985013
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 2-(1,3,5-trimethylpyrazol-4-yl)acetate
CID 37238561
[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-bromobenzoate
CID 7433917
[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 3-(4-acetylphenoxy)propanoate
CID 31657210
4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzamide
CID 28614415
1-[4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]phenyl]butan-1-one
CID 68722977
[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2-(1,3,5-trimethylpyrazol-4-yl)acetate
CID 41403489

Frequently Asked Questions

What is the IUPAC name of [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-(1,3,5-trimethylpyrazol-4-yl)acetate?
The IUPAC name of [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-(1,3,5-trimethylpyrazol-4-yl)acetate (CID 41403659) is [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-(1,3,5-trimethylpyrazol-4-yl)acetate.
What is the SMILES notation for [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-(1,3,5-trimethylpyrazol-4-yl)acetate?
The canonical SMILES for [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-(1,3,5-trimethylpyrazol-4-yl)acetate is Cc1nn(C)c(C)c1CC(=O)OCC(=O)c1ccc(NC(=O)C(C)(C)C)cc1.
What is the InChIKey of [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-(1,3,5-trimethylpyrazol-4-yl)acetate?
The InChIKey is SOMJGJFZWXADIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-13-17(14(2)24(6)23-13)11-19(26)28-12-18(25)15-7-9-16(10-8-15)22-20(27)21(3,4)5/h7-10H,11-12H2,1-6H3,(H,22,27).
What are the key properties of [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-(1,3,5-trimethylpyrazol-4-yl)acetate?
[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-(1,3,5-trimethylpyrazol-4-yl)acetate has a molecular weight of 385.46 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-(1,3,5-trimethylpyrazol-4-yl)acetate is sourced from PubChem (CID 41403659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).