methyl 4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]-2-fluorobenzoate

C12H8F3N3O4 — CID 138694238

IUPACmethyl 4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(-n2cc([N+](=O)[O-])c(C(F)F)n2)cc1F
InChIInChI=1S/C12H8F3N3O4/c1-22-12(19)7-3-2-6(4-8(7)13)17-5-9(18(20)21)10(16-17)11(14)15/h2-5,11H,1H3
InChIKeyBWWDZHSFANQWNE-UHFFFAOYSA-N
MW315.21 g/mol
LogP2.64
Rot. Bonds4

About methyl 4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]-2-fluorobenzoate

methyl 4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]-2-fluorobenzoate (PubChem CID 138694238) has the molecular formula C12H8F3N3O4 and a molecular weight of 315.21 g/mol. Its IUPAC name is methyl 4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]-2-fluorobenzoate
PubChem CID138694238
Molecular FormulaC12H8F3N3O4
Molecular Weight315.21 g/mol
Exact Mass315.05
IUPAC Namemethyl 4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(-n2cc([N+](=O)[O-])c(C(F)F)n2)cc1F
InChIInChI=1S/C12H8F3N3O4/c1-22-12(19)7-3-2-6(4-8(7)13)17-5-9(18(20)21)10(16-17)11(14)15/h2-5,11H,1H3
InChIKeyBWWDZHSFANQWNE-UHFFFAOYSA-N
XLogP2.64
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 methyl 4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]-2-fluorobenzoate?
The IUPAC name of methyl 4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]-2-fluorobenzoate (CID 138694238) is methyl 4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]-2-fluorobenzoate.
What is the SMILES notation for methyl 4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]-2-fluorobenzoate?
The canonical SMILES for methyl 4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]-2-fluorobenzoate is COC(=O)c1ccc(-n2cc([N+](=O)[O-])c(C(F)F)n2)cc1F.
What is the InChIKey of methyl 4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]-2-fluorobenzoate?
The InChIKey is BWWDZHSFANQWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3N3O4/c1-22-12(19)7-3-2-6(4-8(7)13)17-5-9(18(20)21)10(16-17)11(14)15/h2-5,11H,1H3.
What are the key properties of methyl 4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]-2-fluorobenzoate?
methyl 4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]-2-fluorobenzoate has a molecular weight of 315.21 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]-2-fluorobenzoate is sourced from PubChem (CID 138694238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).