2-phenoxyethyl 1H-indazole-3-carboxylate

C16H14N2O3 — CID 2088069

IUPAC2-phenoxyethyl 1H-indazole-3-carboxylate
SMILESO=C(OCCOc1ccccc1)c1n[nH]c2ccccc12
InChIInChI=1S/C16H14N2O3/c19-16(15-13-8-4-5-9-14(13)17-18-15)21-11-10-20-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,17,18)
InChIKeyPJGUEFCQUFQFMV-UHFFFAOYSA-N
MW282.30 g/mol
LogP2.80
Rot. Bonds5

About 2-phenoxyethyl 1H-indazole-3-carboxylate

2-phenoxyethyl 1H-indazole-3-carboxylate (PubChem CID 2088069) has the molecular formula C16H14N2O3 and a molecular weight of 282.30 g/mol. Its IUPAC name is 2-phenoxyethyl 1H-indazole-3-carboxylate.

Molecular Properties

Compound Name2-phenoxyethyl 1H-indazole-3-carboxylate
PubChem CID2088069
Molecular FormulaC16H14N2O3
Molecular Weight282.30 g/mol
Exact Mass282.10
IUPAC Name2-phenoxyethyl 1H-indazole-3-carboxylate
SMILESO=C(OCCOc1ccccc1)c1n[nH]c2ccccc12
InChIInChI=1S/C16H14N2O3/c19-16(15-13-8-4-5-9-14(13)17-18-15)21-11-10-20-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,17,18)
InChIKeyPJGUEFCQUFQFMV-UHFFFAOYSA-N
XLogP2.80
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-phenoxyethyl 1H-indazole-3-carboxylate?
The IUPAC name of 2-phenoxyethyl 1H-indazole-3-carboxylate (CID 2088069) is 2-phenoxyethyl 1H-indazole-3-carboxylate.
What is the SMILES notation for 2-phenoxyethyl 1H-indazole-3-carboxylate?
The canonical SMILES for 2-phenoxyethyl 1H-indazole-3-carboxylate is O=C(OCCOc1ccccc1)c1n[nH]c2ccccc12.
What is the InChIKey of 2-phenoxyethyl 1H-indazole-3-carboxylate?
The InChIKey is PJGUEFCQUFQFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3/c19-16(15-13-8-4-5-9-14(13)17-18-15)21-11-10-20-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,17,18).
What are the key properties of 2-phenoxyethyl 1H-indazole-3-carboxylate?
2-phenoxyethyl 1H-indazole-3-carboxylate has a molecular weight of 282.30 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxyethyl 1H-indazole-3-carboxylate is sourced from PubChem (CID 2088069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).