tert-butyl N-[2-[[3-[2-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]-2-oxoethyl]phenyl]-hydroxymethyl]phenyl]carbamate

C32H35N3O4 — CID 159818656

About tert-butyl N-[2-[[3-[2-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]-2-oxoethyl]phenyl]-hydroxymethyl]phenyl]carbamate

tert-butyl N-[2-[[3-[2-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]-2-oxoethyl]phenyl]-hydroxymethyl]phenyl]carbamate (PubChem CID 159818656) has the molecular formula C32H35N3O4 and a molecular weight of 525.65 g/mol. Its IUPAC name is tert-butyl N-[2-[[3-[2-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]-2-oxoethyl]phenyl]-hydroxymethyl]phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[3-[2-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]-2-oxoethyl]phenyl]-hydroxymethyl]phenyl]carbamate
• PubChem CID: 159818656
• Molecular Formula: C32H35N3O4
• Molecular Weight: 525.65 g/mol
• Exact Mass: 525.26
• IUPAC Name: tert-butyl N-[2-[[3-[2-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]-2-oxoethyl]phenyl]-hydroxymethyl]phenyl]carbamate
• SMILES: CCc1cccc(-n2nc(C)cc2C(=O)Cc2cccc(C(O)c3ccccc3NC(=O)OC(C)(C)C)c2)c1
• InChI: InChI=1S/C32H35N3O4/c1-6-22-11-10-14-25(19-22)35-28(17-21(2)34-35)29(36)20-23-12-9-13-24(18-23)30(37)26-15-7-8-16-27(26)33-31(38)39-32(3,4)5/h7-19,30,37H,6,20H2,1-5H3,(H,33,38)
• InChIKey: GSNWGSSZGCYMGN-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 93.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.65
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[3-[2-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]-2-oxoethyl]phenyl]-hydroxymethyl]phenyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[3-[2-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]-2-oxoethyl]phenyl]-hydroxymethyl]phenyl]carbamate (CID 159818656) is tert-butyl N-[2-[[3-[2-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]-2-oxoethyl]phenyl]-hydroxymethyl]phenyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[3-[2-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]-2-oxoethyl]phenyl]-hydroxymethyl]phenyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[3-[2-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]-2-oxoethyl]phenyl]-hydroxymethyl]phenyl]carbamate is CCc1cccc(-n2nc(C)cc2C(=O)Cc2cccc(C(O)c3ccccc3NC(=O)OC(C)(C)C)c2)c1.

What is the InChIKey of tert-butyl N-[2-[[3-[2-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]-2-oxoethyl]phenyl]-hydroxymethyl]phenyl]carbamate?

The InChIKey is GSNWGSSZGCYMGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O4/c1-6-22-11-10-14-25(19-22)35-28(17-21(2)34-35)29(36)20-23-12-9-13-24(18-23)30(37)26-15-7-8-16-27(26)33-31(38)39-32(3,4)5/h7-19,30,37H,6,20H2,1-5H3,(H,33,38).

What are the key properties of tert-butyl N-[2-[[3-[2-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]-2-oxoethyl]phenyl]-hydroxymethyl]phenyl]carbamate?

tert-butyl N-[2-[[3-[2-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]-2-oxoethyl]phenyl]-hydroxymethyl]phenyl]carbamate has a molecular weight of 525.65 g/mol, XLogP of 6.60, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[3-[2-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]-2-oxoethyl]phenyl]-hydroxymethyl]phenyl]carbamate is sourced from PubChem (CID 159818656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).