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

C20H21N3O2 — CID 54853488

IUPAC3-[5-[4-(oxolan-2-ylmethoxy)phenyl]-1H-pyrazol-3-yl]aniline
SMILESNc1cccc(-c2cc(-c3ccc(OCC4CCCO4)cc3)[nH]n2)c1
InChIInChI=1S/C20H21N3O2/c21-16-4-1-3-15(11-16)20-12-19(22-23-20)14-6-8-17(9-7-14)25-13-18-5-2-10-24-18/h1,3-4,6-9,11-12,18H,2,5,10,13,21H2,(H,22,23)
InChIKeyQXCYBCZHYYRWHZ-UHFFFAOYSA-N
MW335.41 g/mol
LogP3.88
Rot. Bonds5

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

3-[5-[4-(oxolan-2-ylmethoxy)phenyl]-1H-pyrazol-3-yl]aniline (PubChem CID 54853488) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is 3-[5-[4-(oxolan-2-ylmethoxy)phenyl]-1H-pyrazol-3-yl]aniline.

Molecular Properties

Compound Name3-[5-[4-(oxolan-2-ylmethoxy)phenyl]-1H-pyrazol-3-yl]aniline
PubChem CID54853488
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Name3-[5-[4-(oxolan-2-ylmethoxy)phenyl]-1H-pyrazol-3-yl]aniline
SMILESNc1cccc(-c2cc(-c3ccc(OCC4CCCO4)cc3)[nH]n2)c1
InChIInChI=1S/C20H21N3O2/c21-16-4-1-3-15(11-16)20-12-19(22-23-20)14-6-8-17(9-7-14)25-13-18-5-2-10-24-18/h1,3-4,6-9,11-12,18H,2,5,10,13,21H2,(H,22,23)
InChIKeyQXCYBCZHYYRWHZ-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'}

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Related Compounds

4-[5-[2-(oxolan-2-ylmethoxy)phenyl]-1H-pyrazol-3-yl]aniline
CID 54853365
[4-[4-(oxolan-2-ylmethoxy)phenyl]phenyl]methanamine
CID 43174548
5-[4-[4-(oxan-2-ylmethoxy)phenoxy]phenyl]-1H-pyrazole
CID 90314902
2-[(4-iodophenoxy)methyl]oxolane
CID 60644314
N-(cyclopropylmethyl)-4-(oxolan-2-ylmethoxy)aniline
CID 54799656
5-[[(2R)-oxolan-2-yl]methoxy]pyridin-3-amine
CID 124569752
N-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-4-(oxolan-2-ylmethoxy)benzamide
CID 55975800
3-(oxolan-2-ylmethoxy)benzenecarboximidamide
CID 24696878
(3-phenyl-1,2-oxazol-5-yl)methyl 4-[[(2S)-oxolan-2-yl]methoxy]benzoate
CID 37142164
N'-[4-(oxolan-2-ylmethoxy)benzoyl]-4-phenylbenzohydrazide
CID 17222468
5-methyl-3-[4-(oxolan-2-ylmethoxy)phenyl]-1H-pyrazole-4-carboxylic acid
CID 54850823
4-[[(2R)-oxolan-2-yl]methoxy]benzamide
CID 2541314

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-(oxolan-2-ylmethoxy)phenyl]-1H-pyrazol-3-yl]aniline?
The IUPAC name of 3-[5-[4-(oxolan-2-ylmethoxy)phenyl]-1H-pyrazol-3-yl]aniline (CID 54853488) is 3-[5-[4-(oxolan-2-ylmethoxy)phenyl]-1H-pyrazol-3-yl]aniline.
What is the SMILES notation for 3-[5-[4-(oxolan-2-ylmethoxy)phenyl]-1H-pyrazol-3-yl]aniline?
The canonical SMILES for 3-[5-[4-(oxolan-2-ylmethoxy)phenyl]-1H-pyrazol-3-yl]aniline is Nc1cccc(-c2cc(-c3ccc(OCC4CCCO4)cc3)[nH]n2)c1.
What is the InChIKey of 3-[5-[4-(oxolan-2-ylmethoxy)phenyl]-1H-pyrazol-3-yl]aniline?
The InChIKey is QXCYBCZHYYRWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2/c21-16-4-1-3-15(11-16)20-12-19(22-23-20)14-6-8-17(9-7-14)25-13-18-5-2-10-24-18/h1,3-4,6-9,11-12,18H,2,5,10,13,21H2,(H,22,23).
What are the key properties of 3-[5-[4-(oxolan-2-ylmethoxy)phenyl]-1H-pyrazol-3-yl]aniline?
3-[5-[4-(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 3-[5-[4-(oxolan-2-ylmethoxy)phenyl]-1H-pyrazol-3-yl]aniline is sourced from PubChem (CID 54853488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).