3-[2-(4-nitropyrazol-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C13H9N9O2 — CID 169345933

IUPAC3-[2-(4-nitropyrazol-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1ccccc1-n1cc([N+](=O)[O-])cn1)c1nn[nH]n1
InChIInChI=1S/C13H9N9O2/c14-5-9(13-17-19-20-18-13)6-15-11-3-1-2-4-12(11)21-8-10(7-16-21)22(23)24/h1-4,6-8,15H,(H,17,18,19,20)
InChIKeyZYFORNQHAUNECK-UHFFFAOYSA-N
MW323.28 g/mol
LogP1.27
Rot. Bonds5

About 3-[2-(4-nitropyrazol-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-[2-(4-nitropyrazol-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169345933) has the molecular formula C13H9N9O2 and a molecular weight of 323.28 g/mol. Its IUPAC name is 3-[2-(4-nitropyrazol-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[2-(4-nitropyrazol-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169345933
Molecular FormulaC13H9N9O2
Molecular Weight323.28 g/mol
Exact Mass323.09
IUPAC Name3-[2-(4-nitropyrazol-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1ccccc1-n1cc([N+](=O)[O-])cn1)c1nn[nH]n1
InChIInChI=1S/C13H9N9O2/c14-5-9(13-17-19-20-18-13)6-15-11-3-1-2-4-12(11)21-8-10(7-16-21)22(23)24/h1-4,6-8,15H,(H,17,18,19,20)
InChIKeyZYFORNQHAUNECK-UHFFFAOYSA-N
XLogP1.27
TPSA151.24 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.28
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-nitropyrazol-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-[2-(4-nitropyrazol-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169345933) is 3-[2-(4-nitropyrazol-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-[2-(4-nitropyrazol-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-[2-(4-nitropyrazol-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is N#CC(=CNc1ccccc1-n1cc([N+](=O)[O-])cn1)c1nn[nH]n1.
What is the InChIKey of 3-[2-(4-nitropyrazol-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is ZYFORNQHAUNECK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N9O2/c14-5-9(13-17-19-20-18-13)6-15-11-3-1-2-4-12(11)21-8-10(7-16-21)22(23)24/h1-4,6-8,15H,(H,17,18,19,20).
What are the key properties of 3-[2-(4-nitropyrazol-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-[2-(4-nitropyrazol-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 323.28 g/mol, XLogP of 1.27, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-nitropyrazol-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169345933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).