1,3-dimethyl-4-[(E)-2-nitroethenyl]pyrazole

C7H9N3O2 — CID 19589900

IUPAC1,3-dimethyl-4-[(E)-2-nitroethenyl]pyrazole
SMILESCc1nn(C)cc1/C=C/[N+](=O)[O-]
InChIInChI=1S/C7H9N3O2/c1-6-7(3-4-10(11)12)5-9(2)8-6/h3-5H,1-2H3/b4-3+
InChIKeyZLPQECQXOSYESI-ONEGZZNKSA-N
MW167.17 g/mol
LogP0.98
Rot. Bonds2

About 1,3-dimethyl-4-[(E)-2-nitroethenyl]pyrazole

1,3-dimethyl-4-[(E)-2-nitroethenyl]pyrazole (PubChem CID 19589900) has the molecular formula C7H9N3O2 and a molecular weight of 167.17 g/mol. Its IUPAC name is 1,3-dimethyl-4-[(E)-2-nitroethenyl]pyrazole.

Molecular Properties

Compound Name1,3-dimethyl-4-[(E)-2-nitroethenyl]pyrazole
PubChem CID19589900
Molecular FormulaC7H9N3O2
Molecular Weight167.17 g/mol
Exact Mass167.07
IUPAC Name1,3-dimethyl-4-[(E)-2-nitroethenyl]pyrazole
SMILESCc1nn(C)cc1/C=C/[N+](=O)[O-]
InChIInChI=1S/C7H9N3O2/c1-6-7(3-4-10(11)12)5-9(2)8-6/h3-5H,1-2H3/b4-3+
InChIKeyZLPQECQXOSYESI-ONEGZZNKSA-N
XLogP0.98
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.17
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 1,3-dimethyl-4-[(E)-2-nitroethenyl]pyrazole?
The IUPAC name of 1,3-dimethyl-4-[(E)-2-nitroethenyl]pyrazole (CID 19589900) is 1,3-dimethyl-4-[(E)-2-nitroethenyl]pyrazole.
What is the SMILES notation for 1,3-dimethyl-4-[(E)-2-nitroethenyl]pyrazole?
The canonical SMILES for 1,3-dimethyl-4-[(E)-2-nitroethenyl]pyrazole is Cc1nn(C)cc1/C=C/[N+](=O)[O-].
What is the InChIKey of 1,3-dimethyl-4-[(E)-2-nitroethenyl]pyrazole?
The InChIKey is ZLPQECQXOSYESI-ONEGZZNKSA-N. The full InChI is InChI=1S/C7H9N3O2/c1-6-7(3-4-10(11)12)5-9(2)8-6/h3-5H,1-2H3/b4-3+.
What are the key properties of 1,3-dimethyl-4-[(E)-2-nitroethenyl]pyrazole?
1,3-dimethyl-4-[(E)-2-nitroethenyl]pyrazole has a molecular weight of 167.17 g/mol, XLogP of 0.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-4-[(E)-2-nitroethenyl]pyrazole is sourced from PubChem (CID 19589900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).