1-[(2,4-difluorophenoxy)methyl]-3,5-dimethyl-4-nitropyrazole

C12H11F2N3O3 — CID 7018635

IUPAC1-[(2,4-difluorophenoxy)methyl]-3,5-dimethyl-4-nitropyrazole
SMILESCc1nn(COc2ccc(F)cc2F)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C12H11F2N3O3/c1-7-12(17(18)19)8(2)16(15-7)6-20-11-4-3-9(13)5-10(11)14/h3-5H,6H2,1-2H3
InChIKeyOIBQNBUQDFXKSN-UHFFFAOYSA-N
MW283.23 g/mol
LogP2.72
Rot. Bonds4

About 1-[(2,4-difluorophenoxy)methyl]-3,5-dimethyl-4-nitropyrazole

1-[(2,4-difluorophenoxy)methyl]-3,5-dimethyl-4-nitropyrazole (PubChem CID 7018635) has the molecular formula C12H11F2N3O3 and a molecular weight of 283.23 g/mol. Its IUPAC name is 1-[(2,4-difluorophenoxy)methyl]-3,5-dimethyl-4-nitropyrazole.

Molecular Properties

Compound Name1-[(2,4-difluorophenoxy)methyl]-3,5-dimethyl-4-nitropyrazole
PubChem CID7018635
Molecular FormulaC12H11F2N3O3
Molecular Weight283.23 g/mol
Exact Mass283.08
IUPAC Name1-[(2,4-difluorophenoxy)methyl]-3,5-dimethyl-4-nitropyrazole
SMILESCc1nn(COc2ccc(F)cc2F)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C12H11F2N3O3/c1-7-12(17(18)19)8(2)16(15-7)6-20-11-4-3-9(13)5-10(11)14/h3-5H,6H2,1-2H3
InChIKeyOIBQNBUQDFXKSN-UHFFFAOYSA-N
XLogP2.72
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.23
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(2,4-difluorophenoxy)methyl]-3,5-dimethyl-4-nitropyrazole?
The IUPAC name of 1-[(2,4-difluorophenoxy)methyl]-3,5-dimethyl-4-nitropyrazole (CID 7018635) is 1-[(2,4-difluorophenoxy)methyl]-3,5-dimethyl-4-nitropyrazole.
What is the SMILES notation for 1-[(2,4-difluorophenoxy)methyl]-3,5-dimethyl-4-nitropyrazole?
The canonical SMILES for 1-[(2,4-difluorophenoxy)methyl]-3,5-dimethyl-4-nitropyrazole is Cc1nn(COc2ccc(F)cc2F)c(C)c1[N+](=O)[O-].
What is the InChIKey of 1-[(2,4-difluorophenoxy)methyl]-3,5-dimethyl-4-nitropyrazole?
The InChIKey is OIBQNBUQDFXKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2N3O3/c1-7-12(17(18)19)8(2)16(15-7)6-20-11-4-3-9(13)5-10(11)14/h3-5H,6H2,1-2H3.
What are the key properties of 1-[(2,4-difluorophenoxy)methyl]-3,5-dimethyl-4-nitropyrazole?
1-[(2,4-difluorophenoxy)methyl]-3,5-dimethyl-4-nitropyrazole has a molecular weight of 283.23 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-difluorophenoxy)methyl]-3,5-dimethyl-4-nitropyrazole is sourced from PubChem (CID 7018635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).