[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 4-acetamidobenzoate

C24H26N4O4 — CID 4802711

IUPAC[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 4-acetamidobenzoate
SMILESCC(=O)Nc1ccc(C(=O)OCC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)cc1
InChIInChI=1S/C24H26N4O4/c1-16(29)25-18-12-10-17(11-13-18)23(31)32-15-22(30)26-21-14-20(24(2,3)4)27-28(21)19-8-6-5-7-9-19/h5-14H,15H2,1-4H3,(H,25,29)(H,26,30)
InChIKeyGVHZDSHDWRCEKJ-UHFFFAOYSA-N
MW434.50 g/mol
LogP3.92
Rot. Bonds6

About [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 4-acetamidobenzoate

[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 4-acetamidobenzoate (PubChem CID 4802711) has the molecular formula C24H26N4O4 and a molecular weight of 434.50 g/mol. Its IUPAC name is [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 4-acetamidobenzoate.

Molecular Properties

Compound Name[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 4-acetamidobenzoate
PubChem CID4802711
Molecular FormulaC24H26N4O4
Molecular Weight434.50 g/mol
Exact Mass434.20
IUPAC Name[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 4-acetamidobenzoate
SMILESCC(=O)Nc1ccc(C(=O)OCC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)cc1
InChIInChI=1S/C24H26N4O4/c1-16(29)25-18-12-10-17(11-13-18)23(31)32-15-22(30)26-21-14-20(24(2,3)4)27-28(21)19-8-6-5-7-9-19/h5-14H,15H2,1-4H3,(H,25,29)(H,26,30)
InChIKeyGVHZDSHDWRCEKJ-UHFFFAOYSA-N
XLogP3.92
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 4-acetamidobenzoate?
The IUPAC name of [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 4-acetamidobenzoate (CID 4802711) is [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 4-acetamidobenzoate.
What is the SMILES notation for [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 4-acetamidobenzoate?
The canonical SMILES for [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 4-acetamidobenzoate is CC(=O)Nc1ccc(C(=O)OCC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)cc1.
What is the InChIKey of [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 4-acetamidobenzoate?
The InChIKey is GVHZDSHDWRCEKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O4/c1-16(29)25-18-12-10-17(11-13-18)23(31)32-15-22(30)26-21-14-20(24(2,3)4)27-28(21)19-8-6-5-7-9-19/h5-14H,15H2,1-4H3,(H,25,29)(H,26,30).
What are the key properties of [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 4-acetamidobenzoate?
[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 4-acetamidobenzoate has a molecular weight of 434.50 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 4-acetamidobenzoate is sourced from PubChem (CID 4802711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).