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

C25H23N3O3 — CID 67792763

IUPAC[2-[2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl]phenyl] methyl carbonate
SMILESCOC(=O)Oc1ccccc1-c1c(C)cc(Nc2ccn(-c3ccccc3)n2)cc1C
InChIInChI=1S/C25H23N3O3/c1-17-15-19(26-23-13-14-28(27-23)20-9-5-4-6-10-20)16-18(2)24(17)21-11-7-8-12-22(21)31-25(29)30-3/h4-16H,1-3H3,(H,26,27)
InChIKeyGLANPEQZWZRYIM-UHFFFAOYSA-N
MW413.48 g/mol
LogP6.04
Rot. Bonds5

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

[2-[2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl]phenyl] methyl carbonate (PubChem CID 67792763) has the molecular formula C25H23N3O3 and a molecular weight of 413.48 g/mol. Its IUPAC name is [2-[2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl]phenyl] methyl carbonate.

Molecular Properties

Compound Name[2-[2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl]phenyl] methyl carbonate
PubChem CID67792763
Molecular FormulaC25H23N3O3
Molecular Weight413.48 g/mol
Exact Mass413.17
IUPAC Name[2-[2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl]phenyl] methyl carbonate
SMILESCOC(=O)Oc1ccccc1-c1c(C)cc(Nc2ccn(-c3ccccc3)n2)cc1C
InChIInChI=1S/C25H23N3O3/c1-17-15-19(26-23-13-14-28(27-23)20-9-5-4-6-10-20)16-18(2)24(17)21-11-7-8-12-22(21)31-25(29)30-3/h4-16H,1-3H3,(H,26,27)
InChIKeyGLANPEQZWZRYIM-UHFFFAOYSA-N
XLogP6.04
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.48
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-2-[2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl]acetate
CID 23174537
2-[2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl]butanoic acid
CID 23174493
methyl (3-methyl-1-phenylpyrazol-4-yl) carbonate
CID 67453633
1-phenyl-N-(2,3,5,6-tetramethylphenyl)pyrazol-3-amine
CID 173348604
1-(4-methoxyphenyl)-N-phenylpyrazol-3-amine
CID 21272312
2-[3,6-dimethoxy-2-methyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl]acetic acid
CID 23174534
4-(3-anilinopyrazol-1-yl)phenol
CID 21272353
phenyl N-(1-phenylpyrazol-3-yl)carbamate
CID 110472459
2-(3,4-dimethoxyphenyl)-N-(1-phenylpyrazol-3-yl)acetamide
CID 135315862
2-[2,3,5,6-tetramethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl]acetic acid
CID 23174515
5-[(2-methoxyphenyl)-methylsulfamoyl]-2-methyl-N-(1-phenylpyrazol-3-yl)benzamide
CID 55547983
3-methyl-N-(1-phenylpyrazol-3-yl)butanamide
CID 110470740

Frequently Asked Questions

What is the IUPAC name of [2-[2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl]phenyl] methyl carbonate?
The IUPAC name of [2-[2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl]phenyl] methyl carbonate (CID 67792763) is [2-[2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl]phenyl] methyl carbonate.
What is the SMILES notation for [2-[2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl]phenyl] methyl carbonate?
The canonical SMILES for [2-[2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl]phenyl] methyl carbonate is COC(=O)Oc1ccccc1-c1c(C)cc(Nc2ccn(-c3ccccc3)n2)cc1C.
What is the InChIKey of [2-[2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl]phenyl] methyl carbonate?
The InChIKey is GLANPEQZWZRYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O3/c1-17-15-19(26-23-13-14-28(27-23)20-9-5-4-6-10-20)16-18(2)24(17)21-11-7-8-12-22(21)31-25(29)30-3/h4-16H,1-3H3,(H,26,27).
What are the key properties of [2-[2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl]phenyl] methyl carbonate?
[2-[2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl]phenyl] methyl carbonate has a molecular weight of 413.48 g/mol, XLogP of 6.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl]phenyl] methyl carbonate is sourced from PubChem (CID 67792763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).