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

C23H25N3O3 — CID 16504399

IUPAC[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-phenylbutanoate
SMILESCc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)CC(C)c1ccccc1
InChIInChI=1S/C23H25N3O3/c1-16(19-10-6-4-7-11-19)14-22(28)29-15-21(27)24-23-17(2)25-26(18(23)3)20-12-8-5-9-13-20/h4-13,16H,14-15H2,1-3H3,(H,24,27)
InChIKeyJOEBZJNGAQEJCH-UHFFFAOYSA-N
MW391.47 g/mol
LogP4.16
Rot. Bonds7

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

[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-phenylbutanoate (PubChem CID 16504399) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-phenylbutanoate.

Molecular Properties

Compound Name[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-phenylbutanoate
PubChem CID16504399
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Name[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-phenylbutanoate
SMILESCc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)CC(C)c1ccccc1
InChIInChI=1S/C23H25N3O3/c1-16(19-10-6-4-7-11-19)14-22(28)29-15-21(27)24-23-17(2)25-26(18(23)3)20-12-8-5-9-13-20/h4-13,16H,14-15H2,1-3H3,(H,24,27)
InChIKeyJOEBZJNGAQEJCH-UHFFFAOYSA-N
XLogP4.16
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-phenylbutanoate?
The IUPAC name of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-phenylbutanoate (CID 16504399) is [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-phenylbutanoate.
What is the SMILES notation for [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-phenylbutanoate?
The canonical SMILES for [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-phenylbutanoate is Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)CC(C)c1ccccc1.
What is the InChIKey of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-phenylbutanoate?
The InChIKey is JOEBZJNGAQEJCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-16(19-10-6-4-7-11-19)14-22(28)29-15-21(27)24-23-17(2)25-26(18(23)3)20-12-8-5-9-13-20/h4-13,16H,14-15H2,1-3H3,(H,24,27).
What are the key properties of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-phenylbutanoate?
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-phenylbutanoate has a molecular weight of 391.47 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-phenylbutanoate is sourced from PubChem (CID 16504399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).