3-fluoro-N-[4-[5-nitro-3-(trifluoromethyl)pyrazol-1-yl]phenyl]pyridine-4-carboxamide

C16H9F4N5O3 — CID 10548702

IUPAC3-fluoro-N-[4-[5-nitro-3-(trifluoromethyl)pyrazol-1-yl]phenyl]pyridine-4-carboxamide
SMILESO=C(Nc1ccc(-n2nc(C(F)(F)F)cc2[N+](=O)[O-])cc1)c1ccncc1F
InChIInChI=1S/C16H9F4N5O3/c17-12-8-21-6-5-11(12)15(26)22-9-1-3-10(4-2-9)24-14(25(27)28)7-13(23-24)16(18,19)20/h1-8H,(H,22,26)
InChIKeyTYDCSBIODGKAMY-UHFFFAOYSA-N
MW395.27 g/mol
LogP3.59
Rot. Bonds4

About 3-fluoro-N-[4-[5-nitro-3-(trifluoromethyl)pyrazol-1-yl]phenyl]pyridine-4-carboxamide

3-fluoro-N-[4-[5-nitro-3-(trifluoromethyl)pyrazol-1-yl]phenyl]pyridine-4-carboxamide (PubChem CID 10548702) has the molecular formula C16H9F4N5O3 and a molecular weight of 395.27 g/mol. Its IUPAC name is 3-fluoro-N-[4-[5-nitro-3-(trifluoromethyl)pyrazol-1-yl]phenyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name3-fluoro-N-[4-[5-nitro-3-(trifluoromethyl)pyrazol-1-yl]phenyl]pyridine-4-carboxamide
PubChem CID10548702
Molecular FormulaC16H9F4N5O3
Molecular Weight395.27 g/mol
Exact Mass395.06
IUPAC Name3-fluoro-N-[4-[5-nitro-3-(trifluoromethyl)pyrazol-1-yl]phenyl]pyridine-4-carboxamide
SMILESO=C(Nc1ccc(-n2nc(C(F)(F)F)cc2[N+](=O)[O-])cc1)c1ccncc1F
InChIInChI=1S/C16H9F4N5O3/c17-12-8-21-6-5-11(12)15(26)22-9-1-3-10(4-2-9)24-14(25(27)28)7-13(23-24)16(18,19)20/h1-8H,(H,22,26)
InChIKeyTYDCSBIODGKAMY-UHFFFAOYSA-N
XLogP3.59
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.27
LogP ≤ 53.59
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 3-fluoro-N-[4-[5-nitro-3-(trifluoromethyl)pyrazol-1-yl]phenyl]pyridine-4-carboxamide?
The IUPAC name of 3-fluoro-N-[4-[5-nitro-3-(trifluoromethyl)pyrazol-1-yl]phenyl]pyridine-4-carboxamide (CID 10548702) is 3-fluoro-N-[4-[5-nitro-3-(trifluoromethyl)pyrazol-1-yl]phenyl]pyridine-4-carboxamide.
What is the SMILES notation for 3-fluoro-N-[4-[5-nitro-3-(trifluoromethyl)pyrazol-1-yl]phenyl]pyridine-4-carboxamide?
The canonical SMILES for 3-fluoro-N-[4-[5-nitro-3-(trifluoromethyl)pyrazol-1-yl]phenyl]pyridine-4-carboxamide is O=C(Nc1ccc(-n2nc(C(F)(F)F)cc2[N+](=O)[O-])cc1)c1ccncc1F.
What is the InChIKey of 3-fluoro-N-[4-[5-nitro-3-(trifluoromethyl)pyrazol-1-yl]phenyl]pyridine-4-carboxamide?
The InChIKey is TYDCSBIODGKAMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F4N5O3/c17-12-8-21-6-5-11(12)15(26)22-9-1-3-10(4-2-9)24-14(25(27)28)7-13(23-24)16(18,19)20/h1-8H,(H,22,26).
What are the key properties of 3-fluoro-N-[4-[5-nitro-3-(trifluoromethyl)pyrazol-1-yl]phenyl]pyridine-4-carboxamide?
3-fluoro-N-[4-[5-nitro-3-(trifluoromethyl)pyrazol-1-yl]phenyl]pyridine-4-carboxamide has a molecular weight of 395.27 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[4-[5-nitro-3-(trifluoromethyl)pyrazol-1-yl]phenyl]pyridine-4-carboxamide is sourced from PubChem (CID 10548702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).