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

C16H23N3O2 — CID 68722559

IUPACN-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-2,5-dimethoxyaniline
SMILESCOc1ccc(OC)c(NCc2cn[nH]c2C(C)(C)C)c1
InChIInChI=1S/C16H23N3O2/c1-16(2,3)15-11(10-18-19-15)9-17-13-8-12(20-4)6-7-14(13)21-5/h6-8,10,17H,9H2,1-5H3,(H,18,19)
InChIKeyKWCUUSASAIKXJV-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.34
Rot. Bonds5

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

N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-2,5-dimethoxyaniline (PubChem CID 68722559) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-2,5-dimethoxyaniline.

Molecular Properties

Compound NameN-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-2,5-dimethoxyaniline
PubChem CID68722559
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC NameN-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-2,5-dimethoxyaniline
SMILESCOc1ccc(OC)c(NCc2cn[nH]c2C(C)(C)C)c1
InChIInChI=1S/C16H23N3O2/c1-16(2,3)15-11(10-18-19-15)9-17-13-8-12(20-4)6-7-14(13)21-5/h6-8,10,17H,9H2,1-5H3,(H,18,19)
InChIKeyKWCUUSASAIKXJV-UHFFFAOYSA-N
XLogP3.34
TPSA59.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-2-methoxyaniline
CID 68723027
N-[(2-bromophenyl)methyl]-2,5-dimethoxyaniline
CID 23767629
2-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]-1-(4-methoxyphenyl)ethanol
CID 86808519
2,5-dimethoxy-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)aniline
CID 66414633
N'-tert-butyl-N-(2,5-dimethoxyphenyl)ethane-1,2-diamine
CID 54807795
N-[(2-chloro-5-fluorophenyl)methyl]-2,5-dimethoxyaniline
CID 102615378
2-[(5-amino-1H-pyrazol-4-yl)methylamino]-4-methoxybenzonitrile
CID 81305001
5-bromo-N-[(2,4-dimethoxyphenyl)methyl]-2-methoxyaniline
CID 61061133
2,5-dimethoxy-N-[(4-methoxy-6-methyl-2-pyridinyl)methyl]aniline
CID 82887682
N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-1-(3-methoxyphenyl)piperidin-4-amine;hydrochloride
CID 56799978
(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

Frequently Asked Questions

What is the IUPAC name of N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-2,5-dimethoxyaniline?
The IUPAC name of N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-2,5-dimethoxyaniline (CID 68722559) is N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-2,5-dimethoxyaniline.
What is the SMILES notation for N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-2,5-dimethoxyaniline?
The canonical SMILES for N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-2,5-dimethoxyaniline is COc1ccc(OC)c(NCc2cn[nH]c2C(C)(C)C)c1.
What is the InChIKey of N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-2,5-dimethoxyaniline?
The InChIKey is KWCUUSASAIKXJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-16(2,3)15-11(10-18-19-15)9-17-13-8-12(20-4)6-7-14(13)21-5/h6-8,10,17H,9H2,1-5H3,(H,18,19).
What are the key properties of N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-2,5-dimethoxyaniline?
N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-2,5-dimethoxyaniline has a molecular weight of 289.38 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-2,5-dimethoxyaniline is sourced from PubChem (CID 68722559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).