N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-1-methylpyrazole-3-carboxamide

C13H12F2N4O4 — CID 19262535

IUPACN-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-1-methylpyrazole-3-carboxamide
SMILESCn1ccc(C(=O)Nc2cc(OCC(F)F)cc([N+](=O)[O-])c2)n1
InChIInChI=1S/C13H12F2N4O4/c1-18-3-2-11(17-18)13(20)16-8-4-9(19(21)22)6-10(5-8)23-7-12(14)15/h2-6,12H,7H2,1H3,(H,16,20)
InChIKeyUXHZQPGNOVNCTK-UHFFFAOYSA-N
MW326.26 g/mol
LogP2.22
Rot. Bonds6

About N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-1-methylpyrazole-3-carboxamide

N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-1-methylpyrazole-3-carboxamide (PubChem CID 19262535) has the molecular formula C13H12F2N4O4 and a molecular weight of 326.26 g/mol. Its IUPAC name is N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-1-methylpyrazole-3-carboxamide
PubChem CID19262535
Molecular FormulaC13H12F2N4O4
Molecular Weight326.26 g/mol
Exact Mass326.08
IUPAC NameN-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-1-methylpyrazole-3-carboxamide
SMILESCn1ccc(C(=O)Nc2cc(OCC(F)F)cc([N+](=O)[O-])c2)n1
InChIInChI=1S/C13H12F2N4O4/c1-18-3-2-11(17-18)13(20)16-8-4-9(19(21)22)6-10(5-8)23-7-12(14)15/h2-6,12H,7H2,1H3,(H,16,20)
InChIKeyUXHZQPGNOVNCTK-UHFFFAOYSA-N
XLogP2.22
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.26
LogP ≤ 52.22
H-Bond Donors ≤ 51
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 N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-1-methylpyrazole-3-carboxamide?
The IUPAC name of N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-1-methylpyrazole-3-carboxamide (CID 19262535) is N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-1-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-1-methylpyrazole-3-carboxamide is Cn1ccc(C(=O)Nc2cc(OCC(F)F)cc([N+](=O)[O-])c2)n1.
What is the InChIKey of N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-1-methylpyrazole-3-carboxamide?
The InChIKey is UXHZQPGNOVNCTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N4O4/c1-18-3-2-11(17-18)13(20)16-8-4-9(19(21)22)6-10(5-8)23-7-12(14)15/h2-6,12H,7H2,1H3,(H,16,20).
What are the key properties of N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-1-methylpyrazole-3-carboxamide?
N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-1-methylpyrazole-3-carboxamide has a molecular weight of 326.26 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 19262535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).