5-methyl-4-[1-(2-methylpropyl)pyrazol-4-yl]-2-phenylmethoxyaniline

C21H25N3O — CID 171037598

IUPAC5-methyl-4-[1-(2-methylpropyl)pyrazol-4-yl]-2-phenylmethoxyaniline
SMILESCc1cc(N)c(OCc2ccccc2)cc1-c1cnn(CC(C)C)c1
InChIInChI=1S/C21H25N3O/c1-15(2)12-24-13-18(11-23-24)19-10-21(20(22)9-16(19)3)25-14-17-7-5-4-6-8-17/h4-11,13,15H,12,14,22H2,1-3H3
InChIKeyLTVXLRHDJVHIKK-UHFFFAOYSA-N
MW335.45 g/mol
LogP4.68
Rot. Bonds6

About 5-methyl-4-[1-(2-methylpropyl)pyrazol-4-yl]-2-phenylmethoxyaniline

5-methyl-4-[1-(2-methylpropyl)pyrazol-4-yl]-2-phenylmethoxyaniline (PubChem CID 171037598) has the molecular formula C21H25N3O and a molecular weight of 335.45 g/mol. Its IUPAC name is 5-methyl-4-[1-(2-methylpropyl)pyrazol-4-yl]-2-phenylmethoxyaniline.

Molecular Properties

Compound Name5-methyl-4-[1-(2-methylpropyl)pyrazol-4-yl]-2-phenylmethoxyaniline
PubChem CID171037598
Molecular FormulaC21H25N3O
Molecular Weight335.45 g/mol
Exact Mass335.20
IUPAC Name5-methyl-4-[1-(2-methylpropyl)pyrazol-4-yl]-2-phenylmethoxyaniline
SMILESCc1cc(N)c(OCc2ccccc2)cc1-c1cnn(CC(C)C)c1
InChIInChI=1S/C21H25N3O/c1-15(2)12-24-13-18(11-23-24)19-10-21(20(22)9-16(19)3)25-14-17-7-5-4-6-8-17/h4-11,13,15H,12,14,22H2,1-3H3
InChIKeyLTVXLRHDJVHIKK-UHFFFAOYSA-N
XLogP4.68
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-methyl-5-[1-(2-methylpropyl)pyrazol-4-yl]-2-phenylmethoxyphenyl]methanamine
CID 171919739
2,5-difluoro-4-[1-(2-methylpropyl)pyrazol-4-yl]aniline
CID 175670006
4-[1-(cyclohexylmethyl)pyrazol-4-yl]-2-phenylmethoxyaniline
CID 171921778
3-[1-(2-methylpropyl)pyrazol-4-yl]-2-methylsulfonylaniline
CID 166176424
3-(1-methylpyrazol-4-yl)-4-phenylmethoxybenzenethiol
CID 167225778
1-[5-methyl-4-(1-methylpyrazol-4-yl)-2-phenylmethoxyphenyl]-2-pyridazin-4-ylethanone
CID 160947499
ethyl 2-[4-(2-formyl-3-phenylmethoxyphenyl)pyrazol-1-yl]acetate
CID 172993917
2-(1-benzylpyrazol-4-yl)aniline
CID 63338467
1-[2-[4-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]phenyl]cyclobutan-1-amine
CID 173043378
2-[3-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]ethanol
CID 166638800
2-[4-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]acetic acid
CID 166637756
benzyl 4-(dimethylcarbamoyl)-5-(1-methylpyrazol-4-yl)-2-phenylmethoxybenzoate
CID 66611924

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[1-(2-methylpropyl)pyrazol-4-yl]-2-phenylmethoxyaniline?
The IUPAC name of 5-methyl-4-[1-(2-methylpropyl)pyrazol-4-yl]-2-phenylmethoxyaniline (CID 171037598) is 5-methyl-4-[1-(2-methylpropyl)pyrazol-4-yl]-2-phenylmethoxyaniline.
What is the SMILES notation for 5-methyl-4-[1-(2-methylpropyl)pyrazol-4-yl]-2-phenylmethoxyaniline?
The canonical SMILES for 5-methyl-4-[1-(2-methylpropyl)pyrazol-4-yl]-2-phenylmethoxyaniline is Cc1cc(N)c(OCc2ccccc2)cc1-c1cnn(CC(C)C)c1.
What is the InChIKey of 5-methyl-4-[1-(2-methylpropyl)pyrazol-4-yl]-2-phenylmethoxyaniline?
The InChIKey is LTVXLRHDJVHIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O/c1-15(2)12-24-13-18(11-23-24)19-10-21(20(22)9-16(19)3)25-14-17-7-5-4-6-8-17/h4-11,13,15H,12,14,22H2,1-3H3.
What are the key properties of 5-methyl-4-[1-(2-methylpropyl)pyrazol-4-yl]-2-phenylmethoxyaniline?
5-methyl-4-[1-(2-methylpropyl)pyrazol-4-yl]-2-phenylmethoxyaniline has a molecular weight of 335.45 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[1-(2-methylpropyl)pyrazol-4-yl]-2-phenylmethoxyaniline is sourced from PubChem (CID 171037598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).