2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetate

C7H6F2N3O4- — CID 6985298

IUPAC2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetate
SMILESCc1c([N+](=O)[O-])c(C(F)F)nn1CC(=O)[O-]
InChIInChI=1S/C7H7F2N3O4/c1-3-6(12(15)16)5(7(8)9)10-11(3)2-4(13)14/h7H,2H2,1H3,(H,13,14)/p-1
InChIKeyDDUHAPRAGZZKCT-UHFFFAOYSA-M
MW234.14 g/mol
LogP-0.21
Rot. Bonds4

About 2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetate

2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetate (PubChem CID 6985298) has the molecular formula C7H6F2N3O4- and a molecular weight of 234.14 g/mol. Its IUPAC name is 2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetate.

Molecular Properties

Compound Name2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetate
PubChem CID6985298
Molecular FormulaC7H6F2N3O4-
Molecular Weight234.14 g/mol
Exact Mass234.03
IUPAC Name2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetate
SMILESCc1c([N+](=O)[O-])c(C(F)F)nn1CC(=O)[O-]
InChIInChI=1S/C7H7F2N3O4/c1-3-6(12(15)16)5(7(8)9)10-11(3)2-4(13)14/h7H,2H2,1H3,(H,13,14)/p-1
InChIKeyDDUHAPRAGZZKCT-UHFFFAOYSA-M
XLogP-0.21
TPSA101.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.14
LogP ≤ 5-0.21
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 2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetate?
The IUPAC name of 2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetate (CID 6985298) is 2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetate.
What is the SMILES notation for 2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetate?
The canonical SMILES for 2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetate is Cc1c([N+](=O)[O-])c(C(F)F)nn1CC(=O)[O-].
What is the InChIKey of 2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetate?
The InChIKey is DDUHAPRAGZZKCT-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H7F2N3O4/c1-3-6(12(15)16)5(7(8)9)10-11(3)2-4(13)14/h7H,2H2,1H3,(H,13,14)/p-1.
What are the key properties of 2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetate?
2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetate has a molecular weight of 234.14 g/mol, XLogP of -0.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetate is sourced from PubChem (CID 6985298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).