4-[5-[2-(oxolan-2-ylmethoxy)phenyl]-1H-pyrazol-3-yl]aniline

C20H21N3O2 — CID 54853365

IUPAC4-[5-[2-(oxolan-2-ylmethoxy)phenyl]-1H-pyrazol-3-yl]aniline
SMILESNc1ccc(-c2cc(-c3ccccc3OCC3CCCO3)[nH]n2)cc1
InChIInChI=1S/C20H21N3O2/c21-15-9-7-14(8-10-15)18-12-19(23-22-18)17-5-1-2-6-20(17)25-13-16-4-3-11-24-16/h1-2,5-10,12,16H,3-4,11,13,21H2,(H,22,23)
InChIKeyQHZCMTVLSVKIMZ-UHFFFAOYSA-N
MW335.41 g/mol
LogP3.88
Rot. Bonds5

About 4-[5-[2-(oxolan-2-ylmethoxy)phenyl]-1H-pyrazol-3-yl]aniline

4-[5-[2-(oxolan-2-ylmethoxy)phenyl]-1H-pyrazol-3-yl]aniline (PubChem CID 54853365) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is 4-[5-[2-(oxolan-2-ylmethoxy)phenyl]-1H-pyrazol-3-yl]aniline.

Molecular Properties

Compound Name4-[5-[2-(oxolan-2-ylmethoxy)phenyl]-1H-pyrazol-3-yl]aniline
PubChem CID54853365
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Name4-[5-[2-(oxolan-2-ylmethoxy)phenyl]-1H-pyrazol-3-yl]aniline
SMILESNc1ccc(-c2cc(-c3ccccc3OCC3CCCO3)[nH]n2)cc1
InChIInChI=1S/C20H21N3O2/c21-15-9-7-14(8-10-15)18-12-19(23-22-18)17-5-1-2-6-20(17)25-13-16-4-3-11-24-16/h1-2,5-10,12,16H,3-4,11,13,21H2,(H,22,23)
InChIKeyQHZCMTVLSVKIMZ-UHFFFAOYSA-N
XLogP3.88
TPSA73.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[5-[2-(oxolan-2-ylmethoxy)phenyl]-1H-pyrazol-3-yl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[5-[4-(oxolan-2-ylmethoxy)phenyl]-1H-pyrazol-3-yl]aniline
CID 54853488
[5-[2-(oxolan-2-ylmethoxy)phenyl]-1,2-oxazol-3-yl]methanol
CID 54847413
5-fluoro-2-[[(2R)-oxolan-2-yl]methoxy]aniline
CID 40822784
4-bromo-3-(oxolan-2-ylmethoxy)aniline
CID 103008573
[2-[[(2S)-oxolan-2-yl]methoxy]phenyl]methanol
CID 28562688
2-(oxolan-2-ylmethoxy)benzamide
CID 24633130
5-fluoro-2-[[(2R)-oxan-2-yl]methoxy]aniline
CID 26189643
potassium trifluoro-[2-(oxolan-2-ylmethoxy)phenyl]boranuide
CID 63676632
5-(oxolan-2-ylmethoxy)-3,4-dihydro-2H-naphthalen-1-one
CID 65454257
4-methoxy-3-(oxan-2-ylmethoxy)aniline
CID 43591699
(1S)-1-[2-(oxolan-2-ylmethoxy)phenyl]propan-1-amine
CID 78932149
2-amino-3-(oxan-2-ylmethoxy)phenol
CID 114764427

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(oxolan-2-ylmethoxy)phenyl]-1H-pyrazol-3-yl]aniline?
The IUPAC name of 4-[5-[2-(oxolan-2-ylmethoxy)phenyl]-1H-pyrazol-3-yl]aniline (CID 54853365) is 4-[5-[2-(oxolan-2-ylmethoxy)phenyl]-1H-pyrazol-3-yl]aniline.
What is the SMILES notation for 4-[5-[2-(oxolan-2-ylmethoxy)phenyl]-1H-pyrazol-3-yl]aniline?
The canonical SMILES for 4-[5-[2-(oxolan-2-ylmethoxy)phenyl]-1H-pyrazol-3-yl]aniline is Nc1ccc(-c2cc(-c3ccccc3OCC3CCCO3)[nH]n2)cc1.
What is the InChIKey of 4-[5-[2-(oxolan-2-ylmethoxy)phenyl]-1H-pyrazol-3-yl]aniline?
The InChIKey is QHZCMTVLSVKIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2/c21-15-9-7-14(8-10-15)18-12-19(23-22-18)17-5-1-2-6-20(17)25-13-16-4-3-11-24-16/h1-2,5-10,12,16H,3-4,11,13,21H2,(H,22,23).
What are the key properties of 4-[5-[2-(oxolan-2-ylmethoxy)phenyl]-1H-pyrazol-3-yl]aniline?
4-[5-[2-(oxolan-2-ylmethoxy)phenyl]-1H-pyrazol-3-yl]aniline has a molecular weight of 335.41 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-(oxolan-2-ylmethoxy)phenyl]-1H-pyrazol-3-yl]aniline is sourced from PubChem (CID 54853365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).