4-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]aniline

C17H17N3O — CID 63328527

IUPAC4-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]aniline
SMILESCOc1ccc(Cn2cc(-c3ccc(N)cc3)cn2)cc1
InChIInChI=1S/C17H17N3O/c1-21-17-8-2-13(3-9-17)11-20-12-15(10-19-20)14-4-6-16(18)7-5-14/h2-10,12H,11,18H2,1H3
InChIKeyWHUUOMTZBGZCPR-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.19
Rot. Bonds4

About 4-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]aniline

4-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]aniline (PubChem CID 63328527) has the molecular formula C17H17N3O and a molecular weight of 279.34 g/mol. Its IUPAC name is 4-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]aniline.

Molecular Properties

Compound Name4-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]aniline
PubChem CID63328527
Molecular FormulaC17H17N3O
Molecular Weight279.34 g/mol
Exact Mass279.14
IUPAC Name4-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]aniline
SMILESCOc1ccc(Cn2cc(-c3ccc(N)cc3)cn2)cc1
InChIInChI=1S/C17H17N3O/c1-21-17-8-2-13(3-9-17)11-20-12-15(10-19-20)14-4-6-16(18)7-5-14/h2-10,12H,11,18H2,1H3
InChIKeyWHUUOMTZBGZCPR-UHFFFAOYSA-N
XLogP3.19
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.19
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-[(4-methoxyphenyl)methyl]pyrazol-4-yl]aniline?
The IUPAC name of 4-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]aniline (CID 63328527) is 4-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]aniline.
What is the SMILES notation for 4-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]aniline?
The canonical SMILES for 4-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]aniline is COc1ccc(Cn2cc(-c3ccc(N)cc3)cn2)cc1.
What is the InChIKey of 4-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]aniline?
The InChIKey is WHUUOMTZBGZCPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O/c1-21-17-8-2-13(3-9-17)11-20-12-15(10-19-20)14-4-6-16(18)7-5-14/h2-10,12H,11,18H2,1H3.
What are the key properties of 4-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]aniline?
4-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]aniline has a molecular weight of 279.34 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]aniline is sourced from PubChem (CID 63328527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).