6-[4-(2-chloro-4-isocyanophenyl)-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylic acid

C16H9ClN4O3 — CID 168846347

IUPAC6-[4-(2-chloro-4-isocyanophenyl)-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(Cl)c1
InChIInChI=1S/C16H9ClN4O3/c1-18-10-3-4-11(13(17)6-10)12-8-20-21(15(12)22)14-5-2-9(7-19-14)16(23)24/h2-8,20H,(H,23,24)
InChIKeyUKMFUXGGRUCMCW-UHFFFAOYSA-N
MW340.73 g/mol
LogP3.13
Rot. Bonds3

About 6-[4-(2-chloro-4-isocyanophenyl)-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylic acid

6-[4-(2-chloro-4-isocyanophenyl)-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylic acid (PubChem CID 168846347) has the molecular formula C16H9ClN4O3 and a molecular weight of 340.73 g/mol. Its IUPAC name is 6-[4-(2-chloro-4-isocyanophenyl)-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-(2-chloro-4-isocyanophenyl)-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylic acid
PubChem CID168846347
Molecular FormulaC16H9ClN4O3
Molecular Weight340.73 g/mol
Exact Mass340.04
IUPAC Name6-[4-(2-chloro-4-isocyanophenyl)-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(Cl)c1
InChIInChI=1S/C16H9ClN4O3/c1-18-10-3-4-11(13(17)6-10)12-8-20-21(15(12)22)14-5-2-9(7-19-14)16(23)24/h2-8,20H,(H,23,24)
InChIKeyUKMFUXGGRUCMCW-UHFFFAOYSA-N
XLogP3.13
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.73
LogP ≤ 53.13
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-(2-chloro-4-isocyanophenyl)-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[4-(2-chloro-4-isocyanophenyl)-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylic acid (CID 168846347) is 6-[4-(2-chloro-4-isocyanophenyl)-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[4-(2-chloro-4-isocyanophenyl)-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[4-(2-chloro-4-isocyanophenyl)-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(Cl)c1.
What is the InChIKey of 6-[4-(2-chloro-4-isocyanophenyl)-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylic acid?
The InChIKey is UKMFUXGGRUCMCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClN4O3/c1-18-10-3-4-11(13(17)6-10)12-8-20-21(15(12)22)14-5-2-9(7-19-14)16(23)24/h2-8,20H,(H,23,24).
What are the key properties of 6-[4-(2-chloro-4-isocyanophenyl)-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylic acid?
6-[4-(2-chloro-4-isocyanophenyl)-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylic acid has a molecular weight of 340.73 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2-chloro-4-isocyanophenyl)-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 168846347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).