1-[1-(difluoromethoxy)propan-2-yl]-3-methyl-4-nitropyrazole

C8H11F2N3O3 — CID 135374651

IUPAC1-[1-(difluoromethoxy)propan-2-yl]-3-methyl-4-nitropyrazole
SMILESCc1nn(C(C)COC(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C8H11F2N3O3/c1-5(4-16-8(9)10)12-3-7(13(14)15)6(2)11-12/h3,5,8H,4H2,1-2H3
InChIKeyFCTUSERETSEVIN-UHFFFAOYSA-N
MW235.19 g/mol
LogP1.90
Rot. Bonds5

About 1-[1-(difluoromethoxy)propan-2-yl]-3-methyl-4-nitropyrazole

1-[1-(difluoromethoxy)propan-2-yl]-3-methyl-4-nitropyrazole (PubChem CID 135374651) has the molecular formula C8H11F2N3O3 and a molecular weight of 235.19 g/mol. Its IUPAC name is 1-[1-(difluoromethoxy)propan-2-yl]-3-methyl-4-nitropyrazole.

Molecular Properties

Compound Name1-[1-(difluoromethoxy)propan-2-yl]-3-methyl-4-nitropyrazole
PubChem CID135374651
Molecular FormulaC8H11F2N3O3
Molecular Weight235.19 g/mol
Exact Mass235.08
IUPAC Name1-[1-(difluoromethoxy)propan-2-yl]-3-methyl-4-nitropyrazole
SMILESCc1nn(C(C)COC(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C8H11F2N3O3/c1-5(4-16-8(9)10)12-3-7(13(14)15)6(2)11-12/h3,5,8H,4H2,1-2H3
InChIKeyFCTUSERETSEVIN-UHFFFAOYSA-N
XLogP1.90
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.19
LogP ≤ 51.90
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-[1-(difluoromethoxy)propan-2-yl]-3-methyl-4-nitropyrazole?
The IUPAC name of 1-[1-(difluoromethoxy)propan-2-yl]-3-methyl-4-nitropyrazole (CID 135374651) is 1-[1-(difluoromethoxy)propan-2-yl]-3-methyl-4-nitropyrazole.
What is the SMILES notation for 1-[1-(difluoromethoxy)propan-2-yl]-3-methyl-4-nitropyrazole?
The canonical SMILES for 1-[1-(difluoromethoxy)propan-2-yl]-3-methyl-4-nitropyrazole is Cc1nn(C(C)COC(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 1-[1-(difluoromethoxy)propan-2-yl]-3-methyl-4-nitropyrazole?
The InChIKey is FCTUSERETSEVIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F2N3O3/c1-5(4-16-8(9)10)12-3-7(13(14)15)6(2)11-12/h3,5,8H,4H2,1-2H3.
What are the key properties of 1-[1-(difluoromethoxy)propan-2-yl]-3-methyl-4-nitropyrazole?
1-[1-(difluoromethoxy)propan-2-yl]-3-methyl-4-nitropyrazole has a molecular weight of 235.19 g/mol, XLogP of 1.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(difluoromethoxy)propan-2-yl]-3-methyl-4-nitropyrazole is sourced from PubChem (CID 135374651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).