methyl 5-[[1-(2,2-difluoroethyl)pyrazol-3-yl]amino]-2-nitrobenzoate

C13H12F2N4O4 — CID 133428882

IUPACmethyl 5-[[1-(2,2-difluoroethyl)pyrazol-3-yl]amino]-2-nitrobenzoate
SMILESCOC(=O)c1cc(Nc2ccn(CC(F)F)n2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H12F2N4O4/c1-23-13(20)9-6-8(2-3-10(9)19(21)22)16-12-4-5-18(17-12)7-11(14)15/h2-6,11H,7H2,1H3,(H,16,17)
InChIKeyYBRORCITCAQAIB-UHFFFAOYSA-N
MW326.26 g/mol
LogP2.59
Rot. Bonds6

About methyl 5-[[1-(2,2-difluoroethyl)pyrazol-3-yl]amino]-2-nitrobenzoate

methyl 5-[[1-(2,2-difluoroethyl)pyrazol-3-yl]amino]-2-nitrobenzoate (PubChem CID 133428882) has the molecular formula C13H12F2N4O4 and a molecular weight of 326.26 g/mol. Its IUPAC name is methyl 5-[[1-(2,2-difluoroethyl)pyrazol-3-yl]amino]-2-nitrobenzoate.

Molecular Properties

Compound Namemethyl 5-[[1-(2,2-difluoroethyl)pyrazol-3-yl]amino]-2-nitrobenzoate
PubChem CID133428882
Molecular FormulaC13H12F2N4O4
Molecular Weight326.26 g/mol
Exact Mass326.08
IUPAC Namemethyl 5-[[1-(2,2-difluoroethyl)pyrazol-3-yl]amino]-2-nitrobenzoate
SMILESCOC(=O)c1cc(Nc2ccn(CC(F)F)n2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H12F2N4O4/c1-23-13(20)9-6-8(2-3-10(9)19(21)22)16-12-4-5-18(17-12)7-11(14)15/h2-6,11H,7H2,1H3,(H,16,17)
InChIKeyYBRORCITCAQAIB-UHFFFAOYSA-N
XLogP2.59
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.26
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 5-[[1-(2,2-difluoroethyl)pyrazol-3-yl]amino]-2-nitrobenzoate?
The IUPAC name of methyl 5-[[1-(2,2-difluoroethyl)pyrazol-3-yl]amino]-2-nitrobenzoate (CID 133428882) is methyl 5-[[1-(2,2-difluoroethyl)pyrazol-3-yl]amino]-2-nitrobenzoate.
What is the SMILES notation for methyl 5-[[1-(2,2-difluoroethyl)pyrazol-3-yl]amino]-2-nitrobenzoate?
The canonical SMILES for methyl 5-[[1-(2,2-difluoroethyl)pyrazol-3-yl]amino]-2-nitrobenzoate is COC(=O)c1cc(Nc2ccn(CC(F)F)n2)ccc1[N+](=O)[O-].
What is the InChIKey of methyl 5-[[1-(2,2-difluoroethyl)pyrazol-3-yl]amino]-2-nitrobenzoate?
The InChIKey is YBRORCITCAQAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N4O4/c1-23-13(20)9-6-8(2-3-10(9)19(21)22)16-12-4-5-18(17-12)7-11(14)15/h2-6,11H,7H2,1H3,(H,16,17).
What are the key properties of methyl 5-[[1-(2,2-difluoroethyl)pyrazol-3-yl]amino]-2-nitrobenzoate?
methyl 5-[[1-(2,2-difluoroethyl)pyrazol-3-yl]amino]-2-nitrobenzoate has a molecular weight of 326.26 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[1-(2,2-difluoroethyl)pyrazol-3-yl]amino]-2-nitrobenzoate is sourced from PubChem (CID 133428882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).