tert-butyl [2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl] carbonate

C22H25N3O3 — CID 54478664

IUPACtert-butyl [2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl] carbonate
SMILESCc1cc(Nc2ccn(-c3ccccc3)n2)cc(C)c1OC(=O)OC(C)(C)C
InChIInChI=1S/C22H25N3O3/c1-15-13-17(14-16(2)20(15)27-21(26)28-22(3,4)5)23-19-11-12-25(24-19)18-9-7-6-8-10-18/h6-14H,1-5H3,(H,23,24)
InChIKeyXNKVDJRYVFSFMM-UHFFFAOYSA-N
MW379.46 g/mol
LogP5.55
Rot. Bonds4

About tert-butyl [2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl] carbonate

tert-butyl [2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl] carbonate (PubChem CID 54478664) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is tert-butyl [2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl] carbonate.

Molecular Properties

Compound Nametert-butyl [2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl] carbonate
PubChem CID54478664
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Nametert-butyl [2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl] carbonate
SMILESCc1cc(Nc2ccn(-c3ccccc3)n2)cc(C)c1OC(=O)OC(C)(C)C
InChIInChI=1S/C22H25N3O3/c1-15-13-17(14-16(2)20(15)27-21(26)28-22(3,4)5)23-19-11-12-25(24-19)18-9-7-6-8-10-18/h6-14H,1-5H3,(H,23,24)
InChIKeyXNKVDJRYVFSFMM-UHFFFAOYSA-N
XLogP5.55
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.46
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl [2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl] carbonate?
The IUPAC name of tert-butyl [2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl] carbonate (CID 54478664) is tert-butyl [2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl] carbonate.
What is the SMILES notation for tert-butyl [2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl] carbonate?
The canonical SMILES for tert-butyl [2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl] carbonate is Cc1cc(Nc2ccn(-c3ccccc3)n2)cc(C)c1OC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl [2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl] carbonate?
The InChIKey is XNKVDJRYVFSFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-15-13-17(14-16(2)20(15)27-21(26)28-22(3,4)5)23-19-11-12-25(24-19)18-9-7-6-8-10-18/h6-14H,1-5H3,(H,23,24).
What are the key properties of tert-butyl [2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl] carbonate?
tert-butyl [2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl] carbonate has a molecular weight of 379.46 g/mol, XLogP of 5.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl] carbonate is sourced from PubChem (CID 54478664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).