3-[2-(2-pyrazol-1-ylethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C15H14N8O — CID 169344934

IUPAC3-[2-(2-pyrazol-1-ylethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1ccccc1OCCn1cccn1)c1nn[nH]n1
InChIInChI=1S/C15H14N8O/c16-10-12(15-19-21-22-20-15)11-17-13-4-1-2-5-14(13)24-9-8-23-7-3-6-18-23/h1-7,11,17H,8-9H2,(H,19,20,21,22)
InChIKeyZBMVZGQUSZPSAJ-UHFFFAOYSA-N
MW322.33 g/mol
LogP1.45
Rot. Bonds7

About 3-[2-(2-pyrazol-1-ylethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-[2-(2-pyrazol-1-ylethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169344934) has the molecular formula C15H14N8O and a molecular weight of 322.33 g/mol. Its IUPAC name is 3-[2-(2-pyrazol-1-ylethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[2-(2-pyrazol-1-ylethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169344934
Molecular FormulaC15H14N8O
Molecular Weight322.33 g/mol
Exact Mass322.13
IUPAC Name3-[2-(2-pyrazol-1-ylethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1ccccc1OCCn1cccn1)c1nn[nH]n1
InChIInChI=1S/C15H14N8O/c16-10-12(15-19-21-22-20-15)11-17-13-4-1-2-5-14(13)24-9-8-23-7-3-6-18-23/h1-7,11,17H,8-9H2,(H,19,20,21,22)
InChIKeyZBMVZGQUSZPSAJ-UHFFFAOYSA-N
XLogP1.45
TPSA117.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.33
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-pyrazol-1-ylethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-[2-(2-pyrazol-1-ylethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169344934) is 3-[2-(2-pyrazol-1-ylethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-[2-(2-pyrazol-1-ylethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-[2-(2-pyrazol-1-ylethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is N#CC(=CNc1ccccc1OCCn1cccn1)c1nn[nH]n1.
What is the InChIKey of 3-[2-(2-pyrazol-1-ylethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is ZBMVZGQUSZPSAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N8O/c16-10-12(15-19-21-22-20-15)11-17-13-4-1-2-5-14(13)24-9-8-23-7-3-6-18-23/h1-7,11,17H,8-9H2,(H,19,20,21,22).
What are the key properties of 3-[2-(2-pyrazol-1-ylethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-[2-(2-pyrazol-1-ylethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 322.33 g/mol, XLogP of 1.45, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-pyrazol-1-ylethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169344934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).