4-[5-(4-methoxy-3-methylphenyl)pyrazol-1-yl]aniline;3-methyloxolane

C22H27N3O2 — CID 143218422

IUPAC4-[5-(4-methoxy-3-methylphenyl)pyrazol-1-yl]aniline;3-methyloxolane
SMILESCC1CCOC1.COc1ccc(-c2ccnn2-c2ccc(N)cc2)cc1C
InChIInChI=1S/C17H17N3O.C5H10O/c1-12-11-13(3-8-17(12)21-2)16-9-10-19-20(16)15-6-4-14(18)5-7-15;1-5-2-3-6-4-5/h3-11H,18H2,1-2H3;5H,2-4H2,1H3
InChIKeyHUYMJMSIYNDOAD-UHFFFAOYSA-N
MW365.48 g/mol
LogP4.48
Rot. Bonds3

About 4-[5-(4-methoxy-3-methylphenyl)pyrazol-1-yl]aniline;3-methyloxolane

4-[5-(4-methoxy-3-methylphenyl)pyrazol-1-yl]aniline;3-methyloxolane (PubChem CID 143218422) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is 4-[5-(4-methoxy-3-methylphenyl)pyrazol-1-yl]aniline;3-methyloxolane.

Molecular Properties

Compound Name4-[5-(4-methoxy-3-methylphenyl)pyrazol-1-yl]aniline;3-methyloxolane
PubChem CID143218422
Molecular FormulaC22H27N3O2
Molecular Weight365.48 g/mol
Exact Mass365.21
IUPAC Name4-[5-(4-methoxy-3-methylphenyl)pyrazol-1-yl]aniline;3-methyloxolane
SMILESCC1CCOC1.COc1ccc(-c2ccnn2-c2ccc(N)cc2)cc1C
InChIInChI=1S/C17H17N3O.C5H10O/c1-12-11-13(3-8-17(12)21-2)16-9-10-19-20(16)15-6-4-14(18)5-7-15;1-5-2-3-6-4-5/h3-11H,18H2,1-2H3;5H,2-4H2,1H3
InChIKeyHUYMJMSIYNDOAD-UHFFFAOYSA-N
XLogP4.48
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-methoxy-3-methylphenyl)pyrazol-1-yl]aniline;3-methyloxolane?
The IUPAC name of 4-[5-(4-methoxy-3-methylphenyl)pyrazol-1-yl]aniline;3-methyloxolane (CID 143218422) is 4-[5-(4-methoxy-3-methylphenyl)pyrazol-1-yl]aniline;3-methyloxolane.
What is the SMILES notation for 4-[5-(4-methoxy-3-methylphenyl)pyrazol-1-yl]aniline;3-methyloxolane?
The canonical SMILES for 4-[5-(4-methoxy-3-methylphenyl)pyrazol-1-yl]aniline;3-methyloxolane is CC1CCOC1.COc1ccc(-c2ccnn2-c2ccc(N)cc2)cc1C.
What is the InChIKey of 4-[5-(4-methoxy-3-methylphenyl)pyrazol-1-yl]aniline;3-methyloxolane?
The InChIKey is HUYMJMSIYNDOAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O.C5H10O/c1-12-11-13(3-8-17(12)21-2)16-9-10-19-20(16)15-6-4-14(18)5-7-15;1-5-2-3-6-4-5/h3-11H,18H2,1-2H3;5H,2-4H2,1H3.
What are the key properties of 4-[5-(4-methoxy-3-methylphenyl)pyrazol-1-yl]aniline;3-methyloxolane?
4-[5-(4-methoxy-3-methylphenyl)pyrazol-1-yl]aniline;3-methyloxolane has a molecular weight of 365.48 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-methoxy-3-methylphenyl)pyrazol-1-yl]aniline;3-methyloxolane is sourced from PubChem (CID 143218422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).