(3-amino-1H-indazol-5-yl)-(2-phenylaziridin-1-yl)methanone

C16H14N4O — CID 130423644

IUPAC(3-amino-1H-indazol-5-yl)-(2-phenylaziridin-1-yl)methanone
SMILESNc1n[nH]c2ccc(C(=O)N3CC3c3ccccc3)cc12
InChIInChI=1S/C16H14N4O/c17-15-12-8-11(6-7-13(12)18-19-15)16(21)20-9-14(20)10-4-2-1-3-5-10/h1-8,14H,9H2,(H3,17,18,19)
InChIKeyBPEUXIFNNVBADI-UHFFFAOYSA-N
MW278.32 g/mol
LogP2.34
Rot. Bonds2

About (3-amino-1H-indazol-5-yl)-(2-phenylaziridin-1-yl)methanone

(3-amino-1H-indazol-5-yl)-(2-phenylaziridin-1-yl)methanone (PubChem CID 130423644) has the molecular formula C16H14N4O and a molecular weight of 278.32 g/mol. Its IUPAC name is (3-amino-1H-indazol-5-yl)-(2-phenylaziridin-1-yl)methanone.

Molecular Properties

Compound Name(3-amino-1H-indazol-5-yl)-(2-phenylaziridin-1-yl)methanone
PubChem CID130423644
Molecular FormulaC16H14N4O
Molecular Weight278.32 g/mol
Exact Mass278.12
IUPAC Name(3-amino-1H-indazol-5-yl)-(2-phenylaziridin-1-yl)methanone
SMILESNc1n[nH]c2ccc(C(=O)N3CC3c3ccccc3)cc12
InChIInChI=1S/C16H14N4O/c17-15-12-8-11(6-7-13(12)18-19-15)16(21)20-9-14(20)10-4-2-1-3-5-10/h1-8,14H,9H2,(H3,17,18,19)
InChIKeyBPEUXIFNNVBADI-UHFFFAOYSA-N
XLogP2.34
TPSA74.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-amino-1H-indazol-5-yl)-(2-phenylaziridin-1-yl)methanone?
The IUPAC name of (3-amino-1H-indazol-5-yl)-(2-phenylaziridin-1-yl)methanone (CID 130423644) is (3-amino-1H-indazol-5-yl)-(2-phenylaziridin-1-yl)methanone.
What is the SMILES notation for (3-amino-1H-indazol-5-yl)-(2-phenylaziridin-1-yl)methanone?
The canonical SMILES for (3-amino-1H-indazol-5-yl)-(2-phenylaziridin-1-yl)methanone is Nc1n[nH]c2ccc(C(=O)N3CC3c3ccccc3)cc12.
What is the InChIKey of (3-amino-1H-indazol-5-yl)-(2-phenylaziridin-1-yl)methanone?
The InChIKey is BPEUXIFNNVBADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O/c17-15-12-8-11(6-7-13(12)18-19-15)16(21)20-9-14(20)10-4-2-1-3-5-10/h1-8,14H,9H2,(H3,17,18,19).
What are the key properties of (3-amino-1H-indazol-5-yl)-(2-phenylaziridin-1-yl)methanone?
(3-amino-1H-indazol-5-yl)-(2-phenylaziridin-1-yl)methanone has a molecular weight of 278.32 g/mol, XLogP of 2.34, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-1H-indazol-5-yl)-(2-phenylaziridin-1-yl)methanone is sourced from PubChem (CID 130423644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).