4-[1-(3-methoxy-3-methylbutyl)pyrazol-4-yl]aniline

C15H21N3O — CID 103033697

IUPAC4-[1-(3-methoxy-3-methylbutyl)pyrazol-4-yl]aniline
SMILESCOC(C)(C)CCn1cc(-c2ccc(N)cc2)cn1
InChIInChI=1S/C15H21N3O/c1-15(2,19-3)8-9-18-11-13(10-17-18)12-4-6-14(16)7-5-12/h4-7,10-11H,8-9,16H2,1-3H3
InChIKeyFALJGVUYNYVFAT-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.95
Rot. Bonds5

About 4-[1-(3-methoxy-3-methylbutyl)pyrazol-4-yl]aniline

4-[1-(3-methoxy-3-methylbutyl)pyrazol-4-yl]aniline (PubChem CID 103033697) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 4-[1-(3-methoxy-3-methylbutyl)pyrazol-4-yl]aniline.

Molecular Properties

Compound Name4-[1-(3-methoxy-3-methylbutyl)pyrazol-4-yl]aniline
PubChem CID103033697
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name4-[1-(3-methoxy-3-methylbutyl)pyrazol-4-yl]aniline
SMILESCOC(C)(C)CCn1cc(-c2ccc(N)cc2)cn1
InChIInChI=1S/C15H21N3O/c1-15(2,19-3)8-9-18-11-13(10-17-18)12-4-6-14(16)7-5-12/h4-7,10-11H,8-9,16H2,1-3H3
InChIKeyFALJGVUYNYVFAT-UHFFFAOYSA-N
XLogP2.95
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-methoxy-3-methylbutyl)pyrazol-4-yl]aniline?
The IUPAC name of 4-[1-(3-methoxy-3-methylbutyl)pyrazol-4-yl]aniline (CID 103033697) is 4-[1-(3-methoxy-3-methylbutyl)pyrazol-4-yl]aniline.
What is the SMILES notation for 4-[1-(3-methoxy-3-methylbutyl)pyrazol-4-yl]aniline?
The canonical SMILES for 4-[1-(3-methoxy-3-methylbutyl)pyrazol-4-yl]aniline is COC(C)(C)CCn1cc(-c2ccc(N)cc2)cn1.
What is the InChIKey of 4-[1-(3-methoxy-3-methylbutyl)pyrazol-4-yl]aniline?
The InChIKey is FALJGVUYNYVFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c1-15(2,19-3)8-9-18-11-13(10-17-18)12-4-6-14(16)7-5-12/h4-7,10-11H,8-9,16H2,1-3H3.
What are the key properties of 4-[1-(3-methoxy-3-methylbutyl)pyrazol-4-yl]aniline?
4-[1-(3-methoxy-3-methylbutyl)pyrazol-4-yl]aniline has a molecular weight of 259.35 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-methoxy-3-methylbutyl)pyrazol-4-yl]aniline is sourced from PubChem (CID 103033697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).