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

C22H23N3O5 — CID 7500946

IUPAC[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2,4-dihydroxybenzoate
SMILESCC(C)(C)c1cc(NC(=O)COC(=O)c2ccc(O)cc2O)n(-c2ccccc2)n1
InChIInChI=1S/C22H23N3O5/c1-22(2,3)18-12-19(25(24-18)14-7-5-4-6-8-14)23-20(28)13-30-21(29)16-10-9-15(26)11-17(16)27/h4-12,26-27H,13H2,1-3H3,(H,23,28)
InChIKeyWDFGQSFESCWPNT-UHFFFAOYSA-N
MW409.44 g/mol
LogP3.38
Rot. Bonds5

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

[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2,4-dihydroxybenzoate (PubChem CID 7500946) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2,4-dihydroxybenzoate.

Molecular Properties

Compound Name[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2,4-dihydroxybenzoate
PubChem CID7500946
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Name[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2,4-dihydroxybenzoate
SMILESCC(C)(C)c1cc(NC(=O)COC(=O)c2ccc(O)cc2O)n(-c2ccccc2)n1
InChIInChI=1S/C22H23N3O5/c1-22(2,3)18-12-19(25(24-18)14-7-5-4-6-8-14)23-20(28)13-30-21(29)16-10-9-15(26)11-17(16)27/h4-12,26-27H,13H2,1-3H3,(H,23,28)
InChIKeyWDFGQSFESCWPNT-UHFFFAOYSA-N
XLogP3.38
TPSA113.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2,4-dihydroxybenzoate?
The IUPAC name of [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2,4-dihydroxybenzoate (CID 7500946) is [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2,4-dihydroxybenzoate.
What is the SMILES notation for [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2,4-dihydroxybenzoate?
The canonical SMILES for [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2,4-dihydroxybenzoate is CC(C)(C)c1cc(NC(=O)COC(=O)c2ccc(O)cc2O)n(-c2ccccc2)n1.
What is the InChIKey of [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2,4-dihydroxybenzoate?
The InChIKey is WDFGQSFESCWPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5/c1-22(2,3)18-12-19(25(24-18)14-7-5-4-6-8-14)23-20(28)13-30-21(29)16-10-9-15(26)11-17(16)27/h4-12,26-27H,13H2,1-3H3,(H,23,28).
What are the key properties of [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2,4-dihydroxybenzoate?
[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2,4-dihydroxybenzoate has a molecular weight of 409.44 g/mol, XLogP of 3.38, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2,4-dihydroxybenzoate is sourced from PubChem (CID 7500946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).