6-[4-[4-isocyano-2-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylic acid

C17H9F3N4O3 — CID 168846346

IUPAC6-[4-[4-isocyano-2-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylic acid
SMILES[C-]#[N+]c1ccc(-c2c[nH]n(-c3ccc(C(=O)O)cn3)c2=O)c(C(F)(F)F)c1
InChIInChI=1S/C17H9F3N4O3/c1-21-10-3-4-11(13(6-10)17(18,19)20)12-8-23-24(15(12)25)14-5-2-9(7-22-14)16(26)27/h2-8,23H,(H,26,27)
InChIKeyOAFOELSAQBGTKK-UHFFFAOYSA-N
MW374.28 g/mol
LogP3.50
Rot. Bonds3

About 6-[4-[4-isocyano-2-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylic acid

6-[4-[4-isocyano-2-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylic acid (PubChem CID 168846346) has the molecular formula C17H9F3N4O3 and a molecular weight of 374.28 g/mol. Its IUPAC name is 6-[4-[4-isocyano-2-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-[4-isocyano-2-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylic acid
PubChem CID168846346
Molecular FormulaC17H9F3N4O3
Molecular Weight374.28 g/mol
Exact Mass374.06
IUPAC Name6-[4-[4-isocyano-2-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylic acid
SMILES[C-]#[N+]c1ccc(-c2c[nH]n(-c3ccc(C(=O)O)cn3)c2=O)c(C(F)(F)F)c1
InChIInChI=1S/C17H9F3N4O3/c1-21-10-3-4-11(13(6-10)17(18,19)20)12-8-23-24(15(12)25)14-5-2-9(7-22-14)16(26)27/h2-8,23H,(H,26,27)
InChIKeyOAFOELSAQBGTKK-UHFFFAOYSA-N
XLogP3.50
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.28
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

6-[4-(2-chloro-4-isocyanophenyl)-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylic acid
CID 168846347
6-[4-(4-cyano-2-hydroxyphenyl)-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylic acid
CID 166173549
6-[4-(2-chloro-4-cyanophenyl)-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylic acid
CID 163758952
6-[3-oxo-4-[4-(trifluoromethyl)imidazol-1-yl]-1H-pyrazol-2-yl]pyridine-3-carboxylic acid
CID 70300519
6-[4-(4-butoxy-3-methylphenyl)-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylic acid
CID 168846315
6-[3-oxo-4-(triazol-1-yl)-1H-pyrazol-2-yl]pyridine-3-carboxylic acid
CID 59603606
N-[6-[4-(4-isocyanophenyl)-3-oxo-1H-pyrazol-2-yl]-3-pyridinyl]methanesulfonamide
CID 168831574
6-[3-oxo-4-(triazol-1-yl)-1H-pyrazol-2-yl]pyridine-3-carboxylic acid;hydrochloride
CID 68752833
2-(5-hexanoyl-2-pyridinyl)-4-(6-methoxy-3-pyridinyl)-1H-pyrazol-3-one
CID 170013408
4-isocyano-2-(trifluoromethyl)phenol
CID 59260139
6-piperidin-1-ylpyridine-3-carboxylic acid
CID 2794761
6-[4-(4-cyanophenyl)-3-oxo-1H-pyrazol-2-yl]-N-methylsulfonylpyridine-3-carboxamide
CID 156860293

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-isocyano-2-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[4-[4-isocyano-2-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylic acid (CID 168846346) is 6-[4-[4-isocyano-2-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[4-[4-isocyano-2-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[4-[4-isocyano-2-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylic acid is [C-]#[N+]c1ccc(-c2c[nH]n(-c3ccc(C(=O)O)cn3)c2=O)c(C(F)(F)F)c1.
What is the InChIKey of 6-[4-[4-isocyano-2-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylic acid?
The InChIKey is OAFOELSAQBGTKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F3N4O3/c1-21-10-3-4-11(13(6-10)17(18,19)20)12-8-23-24(15(12)25)14-5-2-9(7-22-14)16(26)27/h2-8,23H,(H,26,27).
What are the key properties of 6-[4-[4-isocyano-2-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylic acid?
6-[4-[4-isocyano-2-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylic acid has a molecular weight of 374.28 g/mol, XLogP of 3.50, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-isocyano-2-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 168846346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).