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

C19H25N3O3 — CID 2090421

IUPAC[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] butanoate
SMILESCCCC(=O)OCC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1
InChIInChI=1S/C19H25N3O3/c1-5-9-18(24)25-13-17(23)20-16-12-15(19(2,3)4)21-22(16)14-10-7-6-8-11-14/h6-8,10-12H,5,9,13H2,1-4H3,(H,20,23)
InChIKeyBXPBGMMHKGQMPB-UHFFFAOYSA-N
MW343.43 g/mol
LogP3.45
Rot. Bonds6

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

[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] butanoate (PubChem CID 2090421) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] butanoate.

Molecular Properties

Compound Name[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] butanoate
PubChem CID2090421
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Name[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] butanoate
SMILESCCCC(=O)OCC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1
InChIInChI=1S/C19H25N3O3/c1-5-9-18(24)25-13-17(23)20-16-12-15(19(2,3)4)21-22(16)14-10-7-6-8-11-14/h6-8,10-12H,5,9,13H2,1-4H3,(H,20,23)
InChIKeyBXPBGMMHKGQMPB-UHFFFAOYSA-N
XLogP3.45
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 53.45
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] butanoate?
The IUPAC name of [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] butanoate (CID 2090421) is [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] butanoate.
What is the SMILES notation for [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] butanoate?
The canonical SMILES for [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] butanoate is CCCC(=O)OCC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1.
What is the InChIKey of [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] butanoate?
The InChIKey is BXPBGMMHKGQMPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-5-9-18(24)25-13-17(23)20-16-12-15(19(2,3)4)21-22(16)14-10-7-6-8-11-14/h6-8,10-12H,5,9,13H2,1-4H3,(H,20,23).
What are the key properties of [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] butanoate?
[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] butanoate has a molecular weight of 343.43 g/mol, XLogP of 3.45, 6 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] butanoate is sourced from PubChem (CID 2090421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).