4-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methoxy]aniline

C14H13N3OS — CID 54852075

IUPAC4-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methoxy]aniline
SMILESNc1ccc(OCc2cc(-c3cccs3)n[nH]2)cc1
InChIInChI=1S/C14H13N3OS/c15-10-3-5-12(6-4-10)18-9-11-8-13(17-16-11)14-2-1-7-19-14/h1-8H,9,15H2,(H,16,17)
InChIKeyUBQRWTDFPSWUCU-UHFFFAOYSA-N
MW271.35 g/mol
LogP3.30
Rot. Bonds4

About 4-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methoxy]aniline

4-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methoxy]aniline (PubChem CID 54852075) has the molecular formula C14H13N3OS and a molecular weight of 271.35 g/mol. Its IUPAC name is 4-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methoxy]aniline.

Molecular Properties

Compound Name4-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methoxy]aniline
PubChem CID54852075
Molecular FormulaC14H13N3OS
Molecular Weight271.35 g/mol
Exact Mass271.08
IUPAC Name4-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methoxy]aniline
SMILESNc1ccc(OCc2cc(-c3cccs3)n[nH]2)cc1
InChIInChI=1S/C14H13N3OS/c15-10-3-5-12(6-4-10)18-9-11-8-13(17-16-11)14-2-1-7-19-14/h1-8H,9,15H2,(H,16,17)
InChIKeyUBQRWTDFPSWUCU-UHFFFAOYSA-N
XLogP3.30
TPSA63.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.35
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methoxy]aniline?
The IUPAC name of 4-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methoxy]aniline (CID 54852075) is 4-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methoxy]aniline.
What is the SMILES notation for 4-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methoxy]aniline?
The canonical SMILES for 4-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methoxy]aniline is Nc1ccc(OCc2cc(-c3cccs3)n[nH]2)cc1.
What is the InChIKey of 4-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methoxy]aniline?
The InChIKey is UBQRWTDFPSWUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3OS/c15-10-3-5-12(6-4-10)18-9-11-8-13(17-16-11)14-2-1-7-19-14/h1-8H,9,15H2,(H,16,17).
What are the key properties of 4-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methoxy]aniline?
4-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methoxy]aniline has a molecular weight of 271.35 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methoxy]aniline is sourced from PubChem (CID 54852075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).