[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-phenoxypropanoate

C22H23N3O4 — CID 7841524

IUPAC[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-phenoxypropanoate
SMILESCc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)CCOc1ccccc1
InChIInChI=1S/C22H23N3O4/c1-16-22(17(2)25(24-16)18-9-5-3-6-10-18)23-20(26)15-29-21(27)13-14-28-19-11-7-4-8-12-19/h3-12H,13-15H2,1-2H3,(H,23,26)
InChIKeyUKQVSPLVWMMCPT-UHFFFAOYSA-N
MW393.44 g/mol
LogP3.44
Rot. Bonds8

About [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-phenoxypropanoate

[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-phenoxypropanoate (PubChem CID 7841524) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-phenoxypropanoate.

Molecular Properties

Compound Name[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-phenoxypropanoate
PubChem CID7841524
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-phenoxypropanoate
SMILESCc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)CCOc1ccccc1
InChIInChI=1S/C22H23N3O4/c1-16-22(17(2)25(24-16)18-9-5-3-6-10-18)23-20(26)15-29-21(27)13-14-28-19-11-7-4-8-12-19/h3-12H,13-15H2,1-2H3,(H,23,26)
InChIKeyUKQVSPLVWMMCPT-UHFFFAOYSA-N
XLogP3.44
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-phenoxypropanoate?
The IUPAC name of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-phenoxypropanoate (CID 7841524) is [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-phenoxypropanoate.
What is the SMILES notation for [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-phenoxypropanoate?
The canonical SMILES for [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-phenoxypropanoate is Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)CCOc1ccccc1.
What is the InChIKey of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-phenoxypropanoate?
The InChIKey is UKQVSPLVWMMCPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-16-22(17(2)25(24-16)18-9-5-3-6-10-18)23-20(26)15-29-21(27)13-14-28-19-11-7-4-8-12-19/h3-12H,13-15H2,1-2H3,(H,23,26).
What are the key properties of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-phenoxypropanoate?
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-phenoxypropanoate has a molecular weight of 393.44 g/mol, XLogP of 3.44, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-phenoxypropanoate is sourced from PubChem (CID 7841524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).