2-[3-(5-amino-4-methyl-1-phenylpyrazol-3-yl)oxypropoxy]propan-2-ol;N-[(E)-(3,3-dimethyloxolan-2-ylidene)amino]aniline

C28H39N5O4 — CID 144628818

IUPAC2-[3-(5-amino-4-methyl-1-phenylpyrazol-3-yl)oxypropoxy]propan-2-ol;N-[(E)-(3,3-dimethyloxolan-2-ylidene)amino]aniline
SMILESCC1(C)CCO/C1=N/Nc1ccccc1.Cc1c(OCCCOC(C)(C)O)nn(-c2ccccc2)c1N
InChIInChI=1S/C16H23N3O3.C12H16N2O/c1-12-14(17)19(13-8-5-4-6-9-13)18-15(12)21-10-7-11-22-16(2,3)20;1-12(2)8-9-15-11(12)14-13-10-6-4-3-5-7-10/h4-6,8-9,20H,7,10-11,17H2,1-3H3;3-7,13H,8-9H2,1-2H3/b;14-11+
InChIKeyFUNCXZODHRGWEX-ZBTTXLNESA-N
MW509.65 g/mol
LogP5.14
Rot. Bonds9

About 2-[3-(5-amino-4-methyl-1-phenylpyrazol-3-yl)oxypropoxy]propan-2-ol;N-[(E)-(3,3-dimethyloxolan-2-ylidene)amino]aniline

2-[3-(5-amino-4-methyl-1-phenylpyrazol-3-yl)oxypropoxy]propan-2-ol;N-[(E)-(3,3-dimethyloxolan-2-ylidene)amino]aniline (PubChem CID 144628818) has the molecular formula C28H39N5O4 and a molecular weight of 509.65 g/mol. Its IUPAC name is 2-[3-(5-amino-4-methyl-1-phenylpyrazol-3-yl)oxypropoxy]propan-2-ol;N-[(E)-(3,3-dimethyloxolan-2-ylidene)amino]aniline.

Molecular Properties

Compound Name2-[3-(5-amino-4-methyl-1-phenylpyrazol-3-yl)oxypropoxy]propan-2-ol;N-[(E)-(3,3-dimethyloxolan-2-ylidene)amino]aniline
PubChem CID144628818
Molecular FormulaC28H39N5O4
Molecular Weight509.65 g/mol
Exact Mass509.30
IUPAC Name2-[3-(5-amino-4-methyl-1-phenylpyrazol-3-yl)oxypropoxy]propan-2-ol;N-[(E)-(3,3-dimethyloxolan-2-ylidene)amino]aniline
SMILESCC1(C)CCO/C1=N/Nc1ccccc1.Cc1c(OCCCOC(C)(C)O)nn(-c2ccccc2)c1N
InChIInChI=1S/C16H23N3O3.C12H16N2O/c1-12-14(17)19(13-8-5-4-6-9-13)18-15(12)21-10-7-11-22-16(2,3)20;1-12(2)8-9-15-11(12)14-13-10-6-4-3-5-7-10/h4-6,8-9,20H,7,10-11,17H2,1-3H3;3-7,13H,8-9H2,1-2H3/b;14-11+
InChIKeyFUNCXZODHRGWEX-ZBTTXLNESA-N
XLogP5.14
TPSA116.15 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.65
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-amino-4-methyl-1-phenylpyrazol-3-yl)oxypropoxy]propan-2-ol;N-[(E)-(3,3-dimethyloxolan-2-ylidene)amino]aniline?
The IUPAC name of 2-[3-(5-amino-4-methyl-1-phenylpyrazol-3-yl)oxypropoxy]propan-2-ol;N-[(E)-(3,3-dimethyloxolan-2-ylidene)amino]aniline (CID 144628818) is 2-[3-(5-amino-4-methyl-1-phenylpyrazol-3-yl)oxypropoxy]propan-2-ol;N-[(E)-(3,3-dimethyloxolan-2-ylidene)amino]aniline.
What is the SMILES notation for 2-[3-(5-amino-4-methyl-1-phenylpyrazol-3-yl)oxypropoxy]propan-2-ol;N-[(E)-(3,3-dimethyloxolan-2-ylidene)amino]aniline?
The canonical SMILES for 2-[3-(5-amino-4-methyl-1-phenylpyrazol-3-yl)oxypropoxy]propan-2-ol;N-[(E)-(3,3-dimethyloxolan-2-ylidene)amino]aniline is CC1(C)CCO/C1=N/Nc1ccccc1.Cc1c(OCCCOC(C)(C)O)nn(-c2ccccc2)c1N.
What is the InChIKey of 2-[3-(5-amino-4-methyl-1-phenylpyrazol-3-yl)oxypropoxy]propan-2-ol;N-[(E)-(3,3-dimethyloxolan-2-ylidene)amino]aniline?
The InChIKey is FUNCXZODHRGWEX-ZBTTXLNESA-N. The full InChI is InChI=1S/C16H23N3O3.C12H16N2O/c1-12-14(17)19(13-8-5-4-6-9-13)18-15(12)21-10-7-11-22-16(2,3)20;1-12(2)8-9-15-11(12)14-13-10-6-4-3-5-7-10/h4-6,8-9,20H,7,10-11,17H2,1-3H3;3-7,13H,8-9H2,1-2H3/b;14-11+.
What are the key properties of 2-[3-(5-amino-4-methyl-1-phenylpyrazol-3-yl)oxypropoxy]propan-2-ol;N-[(E)-(3,3-dimethyloxolan-2-ylidene)amino]aniline?
2-[3-(5-amino-4-methyl-1-phenylpyrazol-3-yl)oxypropoxy]propan-2-ol;N-[(E)-(3,3-dimethyloxolan-2-ylidene)amino]aniline has a molecular weight of 509.65 g/mol, XLogP of 5.14, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-amino-4-methyl-1-phenylpyrazol-3-yl)oxypropoxy]propan-2-ol;N-[(E)-(3,3-dimethyloxolan-2-ylidene)amino]aniline is sourced from PubChem (CID 144628818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).