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

C21H25N3O — CID 68722257

IUPACN-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-4-(2-methylphenoxy)aniline
SMILESCc1ccccc1Oc1ccc(NCc2cn[nH]c2C(C)(C)C)cc1
InChIInChI=1S/C21H25N3O/c1-15-7-5-6-8-19(15)25-18-11-9-17(10-12-18)22-13-16-14-23-24-20(16)21(2,3)4/h5-12,14,22H,13H2,1-4H3,(H,23,24)
InChIKeyCXSQKEZMOZSOBC-UHFFFAOYSA-N
MW335.45 g/mol
LogP5.42
Rot. Bonds5

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

N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-4-(2-methylphenoxy)aniline (PubChem CID 68722257) has the molecular formula C21H25N3O and a molecular weight of 335.45 g/mol. Its IUPAC name is N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-4-(2-methylphenoxy)aniline.

Molecular Properties

Compound NameN-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-4-(2-methylphenoxy)aniline
PubChem CID68722257
Molecular FormulaC21H25N3O
Molecular Weight335.45 g/mol
Exact Mass335.20
IUPAC NameN-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-4-(2-methylphenoxy)aniline
SMILESCc1ccccc1Oc1ccc(NCc2cn[nH]c2C(C)(C)C)cc1
InChIInChI=1S/C21H25N3O/c1-15-7-5-6-8-19(15)25-18-11-9-17(10-12-18)22-13-16-14-23-24-20(16)21(2,3)4/h5-12,14,22H,13H2,1-4H3,(H,23,24)
InChIKeyCXSQKEZMOZSOBC-UHFFFAOYSA-N
XLogP5.42
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.45
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-4-(2-methylphenoxy)aniline?
The IUPAC name of N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-4-(2-methylphenoxy)aniline (CID 68722257) is N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-4-(2-methylphenoxy)aniline.
What is the SMILES notation for N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-4-(2-methylphenoxy)aniline?
The canonical SMILES for N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-4-(2-methylphenoxy)aniline is Cc1ccccc1Oc1ccc(NCc2cn[nH]c2C(C)(C)C)cc1.
What is the InChIKey of N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-4-(2-methylphenoxy)aniline?
The InChIKey is CXSQKEZMOZSOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O/c1-15-7-5-6-8-19(15)25-18-11-9-17(10-12-18)22-13-16-14-23-24-20(16)21(2,3)4/h5-12,14,22H,13H2,1-4H3,(H,23,24).
What are the key properties of N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-4-(2-methylphenoxy)aniline?
N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-4-(2-methylphenoxy)aniline has a molecular weight of 335.45 g/mol, XLogP of 5.42, 5 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]-4-(2-methylphenoxy)aniline is sourced from PubChem (CID 68722257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).