[4-[(1-cyclohexa-1,5-dien-1-ylpyrazol-3-yl)amino]-2,6-dimethylphenyl] acetate

C19H21N3O2 — CID 67793918

IUPAC[4-[(1-cyclohexa-1,5-dien-1-ylpyrazol-3-yl)amino]-2,6-dimethylphenyl] acetate
SMILESCC(=O)Oc1c(C)cc(Nc2ccn(C3=CCCC=C3)n2)cc1C
InChIInChI=1S/C19H21N3O2/c1-13-11-16(12-14(2)19(13)24-15(3)23)20-18-9-10-22(21-18)17-7-5-4-6-8-17/h5,7-12H,4,6H2,1-3H3,(H,20,21)
InChIKeyRBKIBRDWSJAIIY-UHFFFAOYSA-N
MW323.40 g/mol
LogP4.36
Rot. Bonds4

About [4-[(1-cyclohexa-1,5-dien-1-ylpyrazol-3-yl)amino]-2,6-dimethylphenyl] acetate

[4-[(1-cyclohexa-1,5-dien-1-ylpyrazol-3-yl)amino]-2,6-dimethylphenyl] acetate (PubChem CID 67793918) has the molecular formula C19H21N3O2 and a molecular weight of 323.40 g/mol. Its IUPAC name is [4-[(1-cyclohexa-1,5-dien-1-ylpyrazol-3-yl)amino]-2,6-dimethylphenyl] acetate.

Molecular Properties

Compound Name[4-[(1-cyclohexa-1,5-dien-1-ylpyrazol-3-yl)amino]-2,6-dimethylphenyl] acetate
PubChem CID67793918
Molecular FormulaC19H21N3O2
Molecular Weight323.40 g/mol
Exact Mass323.16
IUPAC Name[4-[(1-cyclohexa-1,5-dien-1-ylpyrazol-3-yl)amino]-2,6-dimethylphenyl] acetate
SMILESCC(=O)Oc1c(C)cc(Nc2ccn(C3=CCCC=C3)n2)cc1C
InChIInChI=1S/C19H21N3O2/c1-13-11-16(12-14(2)19(13)24-15(3)23)20-18-9-10-22(21-18)17-7-5-4-6-8-17/h5,7-12H,4,6H2,1-3H3,(H,20,21)
InChIKeyRBKIBRDWSJAIIY-UHFFFAOYSA-N
XLogP4.36
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(1-cyclohexa-1,5-dien-1-ylpyrazol-3-yl)amino]-2,6-dimethylphenyl] acetate?
The IUPAC name of [4-[(1-cyclohexa-1,5-dien-1-ylpyrazol-3-yl)amino]-2,6-dimethylphenyl] acetate (CID 67793918) is [4-[(1-cyclohexa-1,5-dien-1-ylpyrazol-3-yl)amino]-2,6-dimethylphenyl] acetate.
What is the SMILES notation for [4-[(1-cyclohexa-1,5-dien-1-ylpyrazol-3-yl)amino]-2,6-dimethylphenyl] acetate?
The canonical SMILES for [4-[(1-cyclohexa-1,5-dien-1-ylpyrazol-3-yl)amino]-2,6-dimethylphenyl] acetate is CC(=O)Oc1c(C)cc(Nc2ccn(C3=CCCC=C3)n2)cc1C.
What is the InChIKey of [4-[(1-cyclohexa-1,5-dien-1-ylpyrazol-3-yl)amino]-2,6-dimethylphenyl] acetate?
The InChIKey is RBKIBRDWSJAIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2/c1-13-11-16(12-14(2)19(13)24-15(3)23)20-18-9-10-22(21-18)17-7-5-4-6-8-17/h5,7-12H,4,6H2,1-3H3,(H,20,21).
What are the key properties of [4-[(1-cyclohexa-1,5-dien-1-ylpyrazol-3-yl)amino]-2,6-dimethylphenyl] acetate?
[4-[(1-cyclohexa-1,5-dien-1-ylpyrazol-3-yl)amino]-2,6-dimethylphenyl] acetate has a molecular weight of 323.40 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1-cyclohexa-1,5-dien-1-ylpyrazol-3-yl)amino]-2,6-dimethylphenyl] acetate is sourced from PubChem (CID 67793918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).