6-[4-(4-isocyanophenyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]-2-methylpyridine-3-carboxylic acid

C18H14N4O3 — CID 168846359

IUPAC6-[4-(4-isocyanophenyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]-2-methylpyridine-3-carboxylic acid
SMILES[C-]#[N+]c1ccc(-c2c(C)[nH]n(-c3ccc(C(=O)O)c(C)n3)c2=O)cc1
InChIInChI=1S/C18H14N4O3/c1-10-14(18(24)25)8-9-15(20-10)22-17(23)16(11(2)21-22)12-4-6-13(19-3)7-5-12/h4-9,21H,1-2H3,(H,24,25)
InChIKeyZEJFPBHVGTWCHP-UHFFFAOYSA-N
MW334.34 g/mol
LogP3.09
Rot. Bonds3

About 6-[4-(4-isocyanophenyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]-2-methylpyridine-3-carboxylic acid

6-[4-(4-isocyanophenyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]-2-methylpyridine-3-carboxylic acid (PubChem CID 168846359) has the molecular formula C18H14N4O3 and a molecular weight of 334.34 g/mol. Its IUPAC name is 6-[4-(4-isocyanophenyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]-2-methylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-(4-isocyanophenyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]-2-methylpyridine-3-carboxylic acid
PubChem CID168846359
Molecular FormulaC18H14N4O3
Molecular Weight334.34 g/mol
Exact Mass334.11
IUPAC Name6-[4-(4-isocyanophenyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]-2-methylpyridine-3-carboxylic acid
SMILES[C-]#[N+]c1ccc(-c2c(C)[nH]n(-c3ccc(C(=O)O)c(C)n3)c2=O)cc1
InChIInChI=1S/C18H14N4O3/c1-10-14(18(24)25)8-9-15(20-10)22-17(23)16(11(2)21-22)12-4-6-13(19-3)7-5-12/h4-9,21H,1-2H3,(H,24,25)
InChIKeyZEJFPBHVGTWCHP-UHFFFAOYSA-N
XLogP3.09
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 53.09
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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Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-isocyanophenyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]-2-methylpyridine-3-carboxylic acid?
The IUPAC name of 6-[4-(4-isocyanophenyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]-2-methylpyridine-3-carboxylic acid (CID 168846359) is 6-[4-(4-isocyanophenyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]-2-methylpyridine-3-carboxylic acid.
What is the SMILES notation for 6-[4-(4-isocyanophenyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]-2-methylpyridine-3-carboxylic acid?
The canonical SMILES for 6-[4-(4-isocyanophenyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]-2-methylpyridine-3-carboxylic acid is [C-]#[N+]c1ccc(-c2c(C)[nH]n(-c3ccc(C(=O)O)c(C)n3)c2=O)cc1.
What is the InChIKey of 6-[4-(4-isocyanophenyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]-2-methylpyridine-3-carboxylic acid?
The InChIKey is ZEJFPBHVGTWCHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O3/c1-10-14(18(24)25)8-9-15(20-10)22-17(23)16(11(2)21-22)12-4-6-13(19-3)7-5-12/h4-9,21H,1-2H3,(H,24,25).
What are the key properties of 6-[4-(4-isocyanophenyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]-2-methylpyridine-3-carboxylic acid?
6-[4-(4-isocyanophenyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]-2-methylpyridine-3-carboxylic acid has a molecular weight of 334.34 g/mol, XLogP of 3.09, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-isocyanophenyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]-2-methylpyridine-3-carboxylic acid is sourced from PubChem (CID 168846359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).