1-[[5-(1,1-difluoroethyl)furan-2-yl]methyl]-4-nitropyrazole

C10H9F2N3O3 — CID 66928757

IUPAC1-[[5-(1,1-difluoroethyl)furan-2-yl]methyl]-4-nitropyrazole
SMILESCC(F)(F)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1
InChIInChI=1S/C10H9F2N3O3/c1-10(11,12)9-3-2-8(18-9)6-14-5-7(4-13-14)15(16)17/h2-5H,6H2,1H3
InChIKeyWTZCIXUBAMVVMZ-UHFFFAOYSA-N
MW257.20 g/mol
LogP2.54
Rot. Bonds4

About 1-[[5-(1,1-difluoroethyl)furan-2-yl]methyl]-4-nitropyrazole

1-[[5-(1,1-difluoroethyl)furan-2-yl]methyl]-4-nitropyrazole (PubChem CID 66928757) has the molecular formula C10H9F2N3O3 and a molecular weight of 257.20 g/mol. Its IUPAC name is 1-[[5-(1,1-difluoroethyl)furan-2-yl]methyl]-4-nitropyrazole.

Molecular Properties

Compound Name1-[[5-(1,1-difluoroethyl)furan-2-yl]methyl]-4-nitropyrazole
PubChem CID66928757
Molecular FormulaC10H9F2N3O3
Molecular Weight257.20 g/mol
Exact Mass257.06
IUPAC Name1-[[5-(1,1-difluoroethyl)furan-2-yl]methyl]-4-nitropyrazole
SMILESCC(F)(F)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1
InChIInChI=1S/C10H9F2N3O3/c1-10(11,12)9-3-2-8(18-9)6-14-5-7(4-13-14)15(16)17/h2-5H,6H2,1H3
InChIKeyWTZCIXUBAMVVMZ-UHFFFAOYSA-N
XLogP2.54
TPSA74.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.20
LogP ≤ 52.54
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-[[5-(1,1-difluoroethyl)furan-2-yl]methyl]-4-nitropyrazole?
The IUPAC name of 1-[[5-(1,1-difluoroethyl)furan-2-yl]methyl]-4-nitropyrazole (CID 66928757) is 1-[[5-(1,1-difluoroethyl)furan-2-yl]methyl]-4-nitropyrazole.
What is the SMILES notation for 1-[[5-(1,1-difluoroethyl)furan-2-yl]methyl]-4-nitropyrazole?
The canonical SMILES for 1-[[5-(1,1-difluoroethyl)furan-2-yl]methyl]-4-nitropyrazole is CC(F)(F)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1.
What is the InChIKey of 1-[[5-(1,1-difluoroethyl)furan-2-yl]methyl]-4-nitropyrazole?
The InChIKey is WTZCIXUBAMVVMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2N3O3/c1-10(11,12)9-3-2-8(18-9)6-14-5-7(4-13-14)15(16)17/h2-5H,6H2,1H3.
What are the key properties of 1-[[5-(1,1-difluoroethyl)furan-2-yl]methyl]-4-nitropyrazole?
1-[[5-(1,1-difluoroethyl)furan-2-yl]methyl]-4-nitropyrazole has a molecular weight of 257.20 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(1,1-difluoroethyl)furan-2-yl]methyl]-4-nitropyrazole is sourced from PubChem (CID 66928757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).