N-[3-(difluoromethoxy)phenyl]-2-(3-nitropyrazol-1-yl)acetamide

C12H10F2N4O4 — CID 87018637

IUPACN-[3-(difluoromethoxy)phenyl]-2-(3-nitropyrazol-1-yl)acetamide
SMILESO=C(Cn1ccc([N+](=O)[O-])n1)Nc1cccc(OC(F)F)c1
InChIInChI=1S/C12H10F2N4O4/c13-12(14)22-9-3-1-2-8(6-9)15-11(19)7-17-5-4-10(16-17)18(20)21/h1-6,12H,7H2,(H,15,19)
InChIKeyQDDLFSWRFITRNH-UHFFFAOYSA-N
MW312.23 g/mol
LogP2.03
Rot. Bonds6

About N-[3-(difluoromethoxy)phenyl]-2-(3-nitropyrazol-1-yl)acetamide

N-[3-(difluoromethoxy)phenyl]-2-(3-nitropyrazol-1-yl)acetamide (PubChem CID 87018637) has the molecular formula C12H10F2N4O4 and a molecular weight of 312.23 g/mol. Its IUPAC name is N-[3-(difluoromethoxy)phenyl]-2-(3-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[3-(difluoromethoxy)phenyl]-2-(3-nitropyrazol-1-yl)acetamide
PubChem CID87018637
Molecular FormulaC12H10F2N4O4
Molecular Weight312.23 g/mol
Exact Mass312.07
IUPAC NameN-[3-(difluoromethoxy)phenyl]-2-(3-nitropyrazol-1-yl)acetamide
SMILESO=C(Cn1ccc([N+](=O)[O-])n1)Nc1cccc(OC(F)F)c1
InChIInChI=1S/C12H10F2N4O4/c13-12(14)22-9-3-1-2-8(6-9)15-11(19)7-17-5-4-10(16-17)18(20)21/h1-6,12H,7H2,(H,15,19)
InChIKeyQDDLFSWRFITRNH-UHFFFAOYSA-N
XLogP2.03
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.23
LogP ≤ 52.03
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-(difluoromethoxy)phenyl]-2-(3-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-[3-(difluoromethoxy)phenyl]-2-(3-nitropyrazol-1-yl)acetamide (CID 87018637) is N-[3-(difluoromethoxy)phenyl]-2-(3-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-[3-(difluoromethoxy)phenyl]-2-(3-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-[3-(difluoromethoxy)phenyl]-2-(3-nitropyrazol-1-yl)acetamide is O=C(Cn1ccc([N+](=O)[O-])n1)Nc1cccc(OC(F)F)c1.
What is the InChIKey of N-[3-(difluoromethoxy)phenyl]-2-(3-nitropyrazol-1-yl)acetamide?
The InChIKey is QDDLFSWRFITRNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N4O4/c13-12(14)22-9-3-1-2-8(6-9)15-11(19)7-17-5-4-10(16-17)18(20)21/h1-6,12H,7H2,(H,15,19).
What are the key properties of N-[3-(difluoromethoxy)phenyl]-2-(3-nitropyrazol-1-yl)acetamide?
N-[3-(difluoromethoxy)phenyl]-2-(3-nitropyrazol-1-yl)acetamide has a molecular weight of 312.23 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(difluoromethoxy)phenyl]-2-(3-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 87018637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).