2-[1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-5-yl]aniline

C25H31N3O2 — CID 73293613

IUPAC2-[1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-5-yl]aniline
SMILESCOc1ccccc1-n1nc(C2CC(C)(C)OC(C)(C)C2)cc1-c1ccccc1N
InChIInChI=1S/C25H31N3O2/c1-24(2)15-17(16-25(3,4)30-24)20-14-22(18-10-6-7-11-19(18)26)28(27-20)21-12-8-9-13-23(21)29-5/h6-14,17H,15-16,26H2,1-5H3
InChIKeyZBHCSLQWBYKZPK-UHFFFAOYSA-N
MW405.54 g/mol
LogP5.58
Rot. Bonds4

About 2-[1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-5-yl]aniline

2-[1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-5-yl]aniline (PubChem CID 73293613) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is 2-[1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-5-yl]aniline.

Molecular Properties

Compound Name2-[1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-5-yl]aniline
PubChem CID73293613
Molecular FormulaC25H31N3O2
Molecular Weight405.54 g/mol
Exact Mass405.24
IUPAC Name2-[1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-5-yl]aniline
SMILESCOc1ccccc1-n1nc(C2CC(C)(C)OC(C)(C)C2)cc1-c1ccccc1N
InChIInChI=1S/C25H31N3O2/c1-24(2)15-17(16-25(3,4)30-24)20-14-22(18-10-6-7-11-19(18)26)28(27-20)21-12-8-9-13-23(21)29-5/h6-14,17H,15-16,26H2,1-5H3
InChIKeyZBHCSLQWBYKZPK-UHFFFAOYSA-N
XLogP5.58
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.54
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-5-yl]aniline?
The IUPAC name of 2-[1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-5-yl]aniline (CID 73293613) is 2-[1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-5-yl]aniline.
What is the SMILES notation for 2-[1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-5-yl]aniline?
The canonical SMILES for 2-[1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-5-yl]aniline is COc1ccccc1-n1nc(C2CC(C)(C)OC(C)(C)C2)cc1-c1ccccc1N.
What is the InChIKey of 2-[1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-5-yl]aniline?
The InChIKey is ZBHCSLQWBYKZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O2/c1-24(2)15-17(16-25(3,4)30-24)20-14-22(18-10-6-7-11-19(18)26)28(27-20)21-12-8-9-13-23(21)29-5/h6-14,17H,15-16,26H2,1-5H3.
What are the key properties of 2-[1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-5-yl]aniline?
2-[1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-5-yl]aniline has a molecular weight of 405.54 g/mol, XLogP of 5.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-5-yl]aniline is sourced from PubChem (CID 73293613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).