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

C19H19N3O3 — CID 19927873

IUPAC[2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl] methyl carbonate
SMILESCOC(=O)Oc1c(C)cc(Nc2ccn(-c3ccccc3)n2)cc1C
InChIInChI=1S/C19H19N3O3/c1-13-11-15(12-14(2)18(13)25-19(23)24-3)20-17-9-10-22(21-17)16-7-5-4-6-8-16/h4-12H,1-3H3,(H,20,21)
InChIKeyBZKOPTUXUGOUSP-UHFFFAOYSA-N
MW337.38 g/mol
LogP4.38
Rot. Bonds4

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

[2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl] methyl carbonate (PubChem CID 19927873) has the molecular formula C19H19N3O3 and a molecular weight of 337.38 g/mol. Its IUPAC name is [2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl] methyl carbonate.

Molecular Properties

Compound Name[2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl] methyl carbonate
PubChem CID19927873
Molecular FormulaC19H19N3O3
Molecular Weight337.38 g/mol
Exact Mass337.14
IUPAC Name[2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl] methyl carbonate
SMILESCOC(=O)Oc1c(C)cc(Nc2ccn(-c3ccccc3)n2)cc1C
InChIInChI=1S/C19H19N3O3/c1-13-11-15(12-14(2)18(13)25-19(23)24-3)20-17-9-10-22(21-17)16-7-5-4-6-8-16/h4-12H,1-3H3,(H,20,21)
InChIKeyBZKOPTUXUGOUSP-UHFFFAOYSA-N
XLogP4.38
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 54.38
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 [2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl] methyl carbonate?
The IUPAC name of [2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl] methyl carbonate (CID 19927873) is [2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl] methyl carbonate.
What is the SMILES notation for [2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl] methyl carbonate?
The canonical SMILES for [2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl] methyl carbonate is COC(=O)Oc1c(C)cc(Nc2ccn(-c3ccccc3)n2)cc1C.
What is the InChIKey of [2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl] methyl carbonate?
The InChIKey is BZKOPTUXUGOUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3/c1-13-11-15(12-14(2)18(13)25-19(23)24-3)20-17-9-10-22(21-17)16-7-5-4-6-8-16/h4-12H,1-3H3,(H,20,21).
What are the key properties of [2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl] methyl carbonate?
[2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl] methyl carbonate has a molecular weight of 337.38 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl] methyl carbonate is sourced from PubChem (CID 19927873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).