1-methyl-3-[(E)-2-nitroethenyl]-5-(trifluoromethyl)pyrazole

C7H6F3N3O2 — CID 154617907

IUPAC1-methyl-3-[(E)-2-nitroethenyl]-5-(trifluoromethyl)pyrazole
SMILESCn1nc(/C=C/[N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C7H6F3N3O2/c1-12-6(7(8,9)10)4-5(11-12)2-3-13(14)15/h2-4H,1H3/b3-2+
InChIKeyGPDZADIAVAAYDR-NSCUHMNNSA-N
MW221.14 g/mol
LogP1.69
Rot. Bonds2

About 1-methyl-3-[(E)-2-nitroethenyl]-5-(trifluoromethyl)pyrazole

1-methyl-3-[(E)-2-nitroethenyl]-5-(trifluoromethyl)pyrazole (PubChem CID 154617907) has the molecular formula C7H6F3N3O2 and a molecular weight of 221.14 g/mol. Its IUPAC name is 1-methyl-3-[(E)-2-nitroethenyl]-5-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-methyl-3-[(E)-2-nitroethenyl]-5-(trifluoromethyl)pyrazole
PubChem CID154617907
Molecular FormulaC7H6F3N3O2
Molecular Weight221.14 g/mol
Exact Mass221.04
IUPAC Name1-methyl-3-[(E)-2-nitroethenyl]-5-(trifluoromethyl)pyrazole
SMILESCn1nc(/C=C/[N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C7H6F3N3O2/c1-12-6(7(8,9)10)4-5(11-12)2-3-13(14)15/h2-4H,1H3/b3-2+
InChIKeyGPDZADIAVAAYDR-NSCUHMNNSA-N
XLogP1.69
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.14
LogP ≤ 51.69
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-methyl-3-[(E)-2-nitroethenyl]-5-(trifluoromethyl)pyrazole?
The IUPAC name of 1-methyl-3-[(E)-2-nitroethenyl]-5-(trifluoromethyl)pyrazole (CID 154617907) is 1-methyl-3-[(E)-2-nitroethenyl]-5-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-methyl-3-[(E)-2-nitroethenyl]-5-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-methyl-3-[(E)-2-nitroethenyl]-5-(trifluoromethyl)pyrazole is Cn1nc(/C=C/[N+](=O)[O-])cc1C(F)(F)F.
What is the InChIKey of 1-methyl-3-[(E)-2-nitroethenyl]-5-(trifluoromethyl)pyrazole?
The InChIKey is GPDZADIAVAAYDR-NSCUHMNNSA-N. The full InChI is InChI=1S/C7H6F3N3O2/c1-12-6(7(8,9)10)4-5(11-12)2-3-13(14)15/h2-4H,1H3/b3-2+.
What are the key properties of 1-methyl-3-[(E)-2-nitroethenyl]-5-(trifluoromethyl)pyrazole?
1-methyl-3-[(E)-2-nitroethenyl]-5-(trifluoromethyl)pyrazole has a molecular weight of 221.14 g/mol, XLogP of 1.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(E)-2-nitroethenyl]-5-(trifluoromethyl)pyrazole is sourced from PubChem (CID 154617907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).