2-[1-(1,3-benzoxazol-2-yl)pyrazol-4-yl]aniline

C16H12N4O — CID 63338651

IUPAC2-[1-(1,3-benzoxazol-2-yl)pyrazol-4-yl]aniline
SMILESNc1ccccc1-c1cnn(-c2nc3ccccc3o2)c1
InChIInChI=1S/C16H12N4O/c17-13-6-2-1-5-12(13)11-9-18-20(10-11)16-19-14-7-3-4-8-15(14)21-16/h1-10H,17H2
InChIKeyBLRYPXMFYGMKSL-UHFFFAOYSA-N
MW276.30 g/mol
LogP3.26
Rot. Bonds2

About 2-[1-(1,3-benzoxazol-2-yl)pyrazol-4-yl]aniline

2-[1-(1,3-benzoxazol-2-yl)pyrazol-4-yl]aniline (PubChem CID 63338651) has the molecular formula C16H12N4O and a molecular weight of 276.30 g/mol. Its IUPAC name is 2-[1-(1,3-benzoxazol-2-yl)pyrazol-4-yl]aniline.

Molecular Properties

Compound Name2-[1-(1,3-benzoxazol-2-yl)pyrazol-4-yl]aniline
PubChem CID63338651
Molecular FormulaC16H12N4O
Molecular Weight276.30 g/mol
Exact Mass276.10
IUPAC Name2-[1-(1,3-benzoxazol-2-yl)pyrazol-4-yl]aniline
SMILESNc1ccccc1-c1cnn(-c2nc3ccccc3o2)c1
InChIInChI=1S/C16H12N4O/c17-13-6-2-1-5-12(13)11-9-18-20(10-11)16-19-14-7-3-4-8-15(14)21-16/h1-10H,17H2
InChIKeyBLRYPXMFYGMKSL-UHFFFAOYSA-N
XLogP3.26
TPSA69.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,3-benzoxazol-2-yl)pyrazol-4-yl]aniline?
The IUPAC name of 2-[1-(1,3-benzoxazol-2-yl)pyrazol-4-yl]aniline (CID 63338651) is 2-[1-(1,3-benzoxazol-2-yl)pyrazol-4-yl]aniline.
What is the SMILES notation for 2-[1-(1,3-benzoxazol-2-yl)pyrazol-4-yl]aniline?
The canonical SMILES for 2-[1-(1,3-benzoxazol-2-yl)pyrazol-4-yl]aniline is Nc1ccccc1-c1cnn(-c2nc3ccccc3o2)c1.
What is the InChIKey of 2-[1-(1,3-benzoxazol-2-yl)pyrazol-4-yl]aniline?
The InChIKey is BLRYPXMFYGMKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O/c17-13-6-2-1-5-12(13)11-9-18-20(10-11)16-19-14-7-3-4-8-15(14)21-16/h1-10H,17H2.
What are the key properties of 2-[1-(1,3-benzoxazol-2-yl)pyrazol-4-yl]aniline?
2-[1-(1,3-benzoxazol-2-yl)pyrazol-4-yl]aniline has a molecular weight of 276.30 g/mol, XLogP of 3.26, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,3-benzoxazol-2-yl)pyrazol-4-yl]aniline is sourced from PubChem (CID 63338651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).