N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-2-methoxyaniline

C15H21N3O — CID 68723027

IUPACN-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-2-methoxyaniline
SMILESCOc1ccccc1NCc1cn[nH]c1C(C)(C)C
InChIInChI=1S/C15H21N3O/c1-15(2,3)14-11(10-17-18-14)9-16-12-7-5-6-8-13(12)19-4/h5-8,10,16H,9H2,1-4H3,(H,17,18)
InChIKeyXNRCSGUDTFBZIU-UHFFFAOYSA-N
MW259.35 g/mol
LogP3.33
Rot. Bonds4

About N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-2-methoxyaniline

N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-2-methoxyaniline (PubChem CID 68723027) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-2-methoxyaniline.

Molecular Properties

Compound NameN-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-2-methoxyaniline
PubChem CID68723027
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC NameN-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-2-methoxyaniline
SMILESCOc1ccccc1NCc1cn[nH]c1C(C)(C)C
InChIInChI=1S/C15H21N3O/c1-15(2,3)14-11(10-17-18-14)9-16-12-7-5-6-8-13(12)19-4/h5-8,10,16H,9H2,1-4H3,(H,17,18)
InChIKeyXNRCSGUDTFBZIU-UHFFFAOYSA-N
XLogP3.33
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-2,5-dimethoxyaniline
CID 68722559
2-methoxy-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]aniline
CID 43757837
(1S)-2-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]-1-(2-methoxyphenyl)ethanol
CID 95579607
(1R)-2-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]-1-(2-methoxyphenyl)ethanol
CID 95579606
N-[(2-ethylphenyl)methyl]-2-methoxyaniline
CID 62391032
2-[2-[[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]methyl]phenoxy]ethanol
CID 111457794
N-(isoquinolin-4-ylmethyl)-2-methoxyaniline
CID 115884033
1-(4-ethyl-1H-pyrazol-5-yl)-3-(2-methoxyphenyl)urea
CID 104620572
[2-[[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]methyl]phenyl]methanol
CID 47626527
(2S)-N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-2-methoxy-2-phenylethanamine
CID 95580794
5-fluoro-2-methoxy-N-[(2-methoxyphenyl)methyl]aniline
CID 82539043
N-(2,2-dimethylpropyl)-2-methoxyaniline
CID 20785776

Frequently Asked Questions

What is the IUPAC name of N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-2-methoxyaniline?
The IUPAC name of N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-2-methoxyaniline (CID 68723027) is N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-2-methoxyaniline.
What is the SMILES notation for N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-2-methoxyaniline?
The canonical SMILES for N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-2-methoxyaniline is COc1ccccc1NCc1cn[nH]c1C(C)(C)C.
What is the InChIKey of N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-2-methoxyaniline?
The InChIKey is XNRCSGUDTFBZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c1-15(2,3)14-11(10-17-18-14)9-16-12-7-5-6-8-13(12)19-4/h5-8,10,16H,9H2,1-4H3,(H,17,18).
What are the key properties of N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-2-methoxyaniline?
N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-2-methoxyaniline has a molecular weight of 259.35 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-2-methoxyaniline is sourced from PubChem (CID 68723027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).