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

C22H23N3O3 — CID 4803443

IUPAC[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] benzoate
SMILESCC(C)(C)c1cc(NC(=O)COC(=O)c2ccccc2)n(-c2ccccc2)n1
InChIInChI=1S/C22H23N3O3/c1-22(2,3)18-14-19(25(24-18)17-12-8-5-9-13-17)23-20(26)15-28-21(27)16-10-6-4-7-11-16/h4-14H,15H2,1-3H3,(H,23,26)
InChIKeyMFXRNNDTVRZZKQ-UHFFFAOYSA-N
MW377.44 g/mol
LogP3.97
Rot. Bonds5

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

[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] benzoate (PubChem CID 4803443) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] benzoate.

Molecular Properties

Compound Name[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] benzoate
PubChem CID4803443
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] benzoate
SMILESCC(C)(C)c1cc(NC(=O)COC(=O)c2ccccc2)n(-c2ccccc2)n1
InChIInChI=1S/C22H23N3O3/c1-22(2,3)18-14-19(25(24-18)17-12-8-5-9-13-17)23-20(26)15-28-21(27)16-10-6-4-7-11-16/h4-14H,15H2,1-3H3,(H,23,26)
InChIKeyMFXRNNDTVRZZKQ-UHFFFAOYSA-N
XLogP3.97
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] benzoate?
The IUPAC name of [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] benzoate (CID 4803443) is [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] benzoate.
What is the SMILES notation for [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] benzoate?
The canonical SMILES for [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] benzoate is CC(C)(C)c1cc(NC(=O)COC(=O)c2ccccc2)n(-c2ccccc2)n1.
What is the InChIKey of [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] benzoate?
The InChIKey is MFXRNNDTVRZZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-22(2,3)18-14-19(25(24-18)17-12-8-5-9-13-17)23-20(26)15-28-21(27)16-10-6-4-7-11-16/h4-14H,15H2,1-3H3,(H,23,26).
What are the key properties of [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] benzoate?
[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] benzoate has a molecular weight of 377.44 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] benzoate is sourced from PubChem (CID 4803443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).