N-[2-fluoro-5-(trifluoromethyl)phenyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide

C16H10F4N4O4 — CID 3690415

IUPACN-[2-fluoro-5-(trifluoromethyl)phenyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)ccc1F)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1
InChIInChI=1S/C16H10F4N4O4/c17-12-3-1-9(16(18,19)20)5-13(12)22-15(25)14-4-2-11(28-14)8-23-7-10(6-21-23)24(26)27/h1-7H,8H2,(H,22,25)
InChIKeyOBKNPKACPQXNKE-UHFFFAOYSA-N
MW398.27 g/mol
LogP3.84
Rot. Bonds5

About N-[2-fluoro-5-(trifluoromethyl)phenyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide

N-[2-fluoro-5-(trifluoromethyl)phenyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide (PubChem CID 3690415) has the molecular formula C16H10F4N4O4 and a molecular weight of 398.27 g/mol. Its IUPAC name is N-[2-fluoro-5-(trifluoromethyl)phenyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[2-fluoro-5-(trifluoromethyl)phenyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
PubChem CID3690415
Molecular FormulaC16H10F4N4O4
Molecular Weight398.27 g/mol
Exact Mass398.06
IUPAC NameN-[2-fluoro-5-(trifluoromethyl)phenyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)ccc1F)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1
InChIInChI=1S/C16H10F4N4O4/c17-12-3-1-9(16(18,19)20)5-13(12)22-15(25)14-4-2-11(28-14)8-23-7-10(6-21-23)24(26)27/h1-7H,8H2,(H,22,25)
InChIKeyOBKNPKACPQXNKE-UHFFFAOYSA-N
XLogP3.84
TPSA103.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.27
LogP ≤ 53.84
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-[2-fluoro-5-(trifluoromethyl)phenyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide?
The IUPAC name of N-[2-fluoro-5-(trifluoromethyl)phenyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide (CID 3690415) is N-[2-fluoro-5-(trifluoromethyl)phenyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide.
What is the SMILES notation for N-[2-fluoro-5-(trifluoromethyl)phenyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide?
The canonical SMILES for N-[2-fluoro-5-(trifluoromethyl)phenyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide is O=C(Nc1cc(C(F)(F)F)ccc1F)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1.
What is the InChIKey of N-[2-fluoro-5-(trifluoromethyl)phenyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide?
The InChIKey is OBKNPKACPQXNKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F4N4O4/c17-12-3-1-9(16(18,19)20)5-13(12)22-15(25)14-4-2-11(28-14)8-23-7-10(6-21-23)24(26)27/h1-7H,8H2,(H,22,25).
What are the key properties of N-[2-fluoro-5-(trifluoromethyl)phenyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide?
N-[2-fluoro-5-(trifluoromethyl)phenyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide has a molecular weight of 398.27 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-5-(trifluoromethyl)phenyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide is sourced from PubChem (CID 3690415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).