2-fluoro-N-[4-nitro-5-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]benzamide

C18H14F4N4O3S — CID 56847787

IUPAC2-fluoro-N-[4-nitro-5-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]benzamide
SMILESCC(C)n1nc(C(F)(F)F)cc1-c1sc(NC(=O)c2ccccc2F)cc1[N+](=O)[O-]
InChIInChI=1S/C18H14F4N4O3S/c1-9(2)25-12(7-14(24-25)18(20,21)22)16-13(26(28)29)8-15(30-16)23-17(27)10-5-3-4-6-11(10)19/h3-9H,1-2H3,(H,23,27)
InChIKeyPWVGRPPMBASIOD-UHFFFAOYSA-N
MW442.39 g/mol
LogP5.51
Rot. Bonds5

About 2-fluoro-N-[4-nitro-5-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]benzamide

2-fluoro-N-[4-nitro-5-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]benzamide (PubChem CID 56847787) has the molecular formula C18H14F4N4O3S and a molecular weight of 442.39 g/mol. Its IUPAC name is 2-fluoro-N-[4-nitro-5-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[4-nitro-5-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]benzamide
PubChem CID56847787
Molecular FormulaC18H14F4N4O3S
Molecular Weight442.39 g/mol
Exact Mass442.07
IUPAC Name2-fluoro-N-[4-nitro-5-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]benzamide
SMILESCC(C)n1nc(C(F)(F)F)cc1-c1sc(NC(=O)c2ccccc2F)cc1[N+](=O)[O-]
InChIInChI=1S/C18H14F4N4O3S/c1-9(2)25-12(7-14(24-25)18(20,21)22)16-13(26(28)29)8-15(30-16)23-17(27)10-5-3-4-6-11(10)19/h3-9H,1-2H3,(H,23,27)
InChIKeyPWVGRPPMBASIOD-UHFFFAOYSA-N
XLogP5.51
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.39
LogP ≤ 55.51
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 2-fluoro-N-[4-nitro-5-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]benzamide?
The IUPAC name of 2-fluoro-N-[4-nitro-5-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]benzamide (CID 56847787) is 2-fluoro-N-[4-nitro-5-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]benzamide.
What is the SMILES notation for 2-fluoro-N-[4-nitro-5-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]benzamide?
The canonical SMILES for 2-fluoro-N-[4-nitro-5-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]benzamide is CC(C)n1nc(C(F)(F)F)cc1-c1sc(NC(=O)c2ccccc2F)cc1[N+](=O)[O-].
What is the InChIKey of 2-fluoro-N-[4-nitro-5-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]benzamide?
The InChIKey is PWVGRPPMBASIOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F4N4O3S/c1-9(2)25-12(7-14(24-25)18(20,21)22)16-13(26(28)29)8-15(30-16)23-17(27)10-5-3-4-6-11(10)19/h3-9H,1-2H3,(H,23,27).
What are the key properties of 2-fluoro-N-[4-nitro-5-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]benzamide?
2-fluoro-N-[4-nitro-5-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]benzamide has a molecular weight of 442.39 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[4-nitro-5-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]benzamide is sourced from PubChem (CID 56847787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).