5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-fluoro-5-(trifluoromethyl)phenyl]furan-2-carboxamide

C18H14F4N4O4 — CID 998562

IUPAC5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-fluoro-5-(trifluoromethyl)phenyl]furan-2-carboxamide
SMILESCc1nn(Cc2ccc(C(=O)Nc3cc(C(F)(F)F)ccc3F)o2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C18H14F4N4O4/c1-9-16(26(28)29)10(2)25(24-9)8-12-4-6-15(30-12)17(27)23-14-7-11(18(20,21)22)3-5-13(14)19/h3-7H,8H2,1-2H3,(H,23,27)
InChIKeySCYJPDYNKOMNRT-UHFFFAOYSA-N
MW426.33 g/mol
LogP4.46
Rot. Bonds5

About 5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-fluoro-5-(trifluoromethyl)phenyl]furan-2-carboxamide

5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-fluoro-5-(trifluoromethyl)phenyl]furan-2-carboxamide (PubChem CID 998562) has the molecular formula C18H14F4N4O4 and a molecular weight of 426.33 g/mol. Its IUPAC name is 5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-fluoro-5-(trifluoromethyl)phenyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-fluoro-5-(trifluoromethyl)phenyl]furan-2-carboxamide
PubChem CID998562
Molecular FormulaC18H14F4N4O4
Molecular Weight426.33 g/mol
Exact Mass426.10
IUPAC Name5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-fluoro-5-(trifluoromethyl)phenyl]furan-2-carboxamide
SMILESCc1nn(Cc2ccc(C(=O)Nc3cc(C(F)(F)F)ccc3F)o2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C18H14F4N4O4/c1-9-16(26(28)29)10(2)25(24-9)8-12-4-6-15(30-12)17(27)23-14-7-11(18(20,21)22)3-5-13(14)19/h3-7H,8H2,1-2H3,(H,23,27)
InChIKeySCYJPDYNKOMNRT-UHFFFAOYSA-N
XLogP4.46
TPSA103.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.33
LogP ≤ 54.46
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 5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-fluoro-5-(trifluoromethyl)phenyl]furan-2-carboxamide?
The IUPAC name of 5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-fluoro-5-(trifluoromethyl)phenyl]furan-2-carboxamide (CID 998562) is 5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-fluoro-5-(trifluoromethyl)phenyl]furan-2-carboxamide.
What is the SMILES notation for 5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-fluoro-5-(trifluoromethyl)phenyl]furan-2-carboxamide?
The canonical SMILES for 5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-fluoro-5-(trifluoromethyl)phenyl]furan-2-carboxamide is Cc1nn(Cc2ccc(C(=O)Nc3cc(C(F)(F)F)ccc3F)o2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-fluoro-5-(trifluoromethyl)phenyl]furan-2-carboxamide?
The InChIKey is SCYJPDYNKOMNRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F4N4O4/c1-9-16(26(28)29)10(2)25(24-9)8-12-4-6-15(30-12)17(27)23-14-7-11(18(20,21)22)3-5-13(14)19/h3-7H,8H2,1-2H3,(H,23,27).
What are the key properties of 5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-fluoro-5-(trifluoromethyl)phenyl]furan-2-carboxamide?
5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-fluoro-5-(trifluoromethyl)phenyl]furan-2-carboxamide has a molecular weight of 426.33 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-fluoro-5-(trifluoromethyl)phenyl]furan-2-carboxamide is sourced from PubChem (CID 998562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).