2-[1-(6-chloropyridazin-3-yl)-3-methyl-5-phenylpyrazol-4-yl]acetic acid

C16H13ClN4O2 — CID 86642722

IUPAC2-[1-(6-chloropyridazin-3-yl)-3-methyl-5-phenylpyrazol-4-yl]acetic acid
SMILESCc1nn(-c2ccc(Cl)nn2)c(-c2ccccc2)c1CC(=O)O
InChIInChI=1S/C16H13ClN4O2/c1-10-12(9-15(22)23)16(11-5-3-2-4-6-11)21(20-10)14-8-7-13(17)18-19-14/h2-8H,9H2,1H3,(H,22,23)
InChIKeyCXLNAVQVVGTNPU-UHFFFAOYSA-N
MW328.76 g/mol
LogP2.92
Rot. Bonds4

About 2-[1-(6-chloropyridazin-3-yl)-3-methyl-5-phenylpyrazol-4-yl]acetic acid

2-[1-(6-chloropyridazin-3-yl)-3-methyl-5-phenylpyrazol-4-yl]acetic acid (PubChem CID 86642722) has the molecular formula C16H13ClN4O2 and a molecular weight of 328.76 g/mol. Its IUPAC name is 2-[1-(6-chloropyridazin-3-yl)-3-methyl-5-phenylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(6-chloropyridazin-3-yl)-3-methyl-5-phenylpyrazol-4-yl]acetic acid
PubChem CID86642722
Molecular FormulaC16H13ClN4O2
Molecular Weight328.76 g/mol
Exact Mass328.07
IUPAC Name2-[1-(6-chloropyridazin-3-yl)-3-methyl-5-phenylpyrazol-4-yl]acetic acid
SMILESCc1nn(-c2ccc(Cl)nn2)c(-c2ccccc2)c1CC(=O)O
InChIInChI=1S/C16H13ClN4O2/c1-10-12(9-15(22)23)16(11-5-3-2-4-6-11)21(20-10)14-8-7-13(17)18-19-14/h2-8H,9H2,1H3,(H,22,23)
InChIKeyCXLNAVQVVGTNPU-UHFFFAOYSA-N
XLogP2.92
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.76
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]-2-methylpropanoic acid
CID 65295688
1-(6-chloropyridazin-3-yl)-5-phenylpyrazole-3-carboxylic acid
CID 23090177
2-[1-(6-chloropyrazin-2-yl)-3,5-dimethylpyrazol-4-yl]acetic acid
CID 71756922
2-[1-(3,4-dimethylphenyl)-3,5-diphenylpyrazol-4-yl]acetic acid
CID 20542757
2-[1-(2,4-dichlorophenyl)-3,5-diphenylpyrazol-4-yl]acetic acid
CID 20542736
2-(1-cinnolin-4-yl-3,5-dimethylpyrazol-4-yl)acetic acid
CID 63586232
2-[1-(2,6-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]acetic acid
CID 82132502
2-[1-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]isoindole-1,3-dione
CID 12562839
2-(4-ethyl-1,5-diphenylpyrazol-3-yl)acetic acid
CID 10614604
2-[1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-phenyltriazol-4-yl]acetic acid
CID 82221408
3-[1-(6-chloropyridazin-3-yl)-5-(4-methylsulfonylphenyl)pyrazol-3-yl]propanoic acid
CID 46918885
methyl 2-[1-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]propanoate
CID 62096373

Frequently Asked Questions

What is the IUPAC name of 2-[1-(6-chloropyridazin-3-yl)-3-methyl-5-phenylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-(6-chloropyridazin-3-yl)-3-methyl-5-phenylpyrazol-4-yl]acetic acid (CID 86642722) is 2-[1-(6-chloropyridazin-3-yl)-3-methyl-5-phenylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(6-chloropyridazin-3-yl)-3-methyl-5-phenylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-(6-chloropyridazin-3-yl)-3-methyl-5-phenylpyrazol-4-yl]acetic acid is Cc1nn(-c2ccc(Cl)nn2)c(-c2ccccc2)c1CC(=O)O.
What is the InChIKey of 2-[1-(6-chloropyridazin-3-yl)-3-methyl-5-phenylpyrazol-4-yl]acetic acid?
The InChIKey is CXLNAVQVVGTNPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O2/c1-10-12(9-15(22)23)16(11-5-3-2-4-6-11)21(20-10)14-8-7-13(17)18-19-14/h2-8H,9H2,1H3,(H,22,23).
What are the key properties of 2-[1-(6-chloropyridazin-3-yl)-3-methyl-5-phenylpyrazol-4-yl]acetic acid?
2-[1-(6-chloropyridazin-3-yl)-3-methyl-5-phenylpyrazol-4-yl]acetic acid has a molecular weight of 328.76 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(6-chloropyridazin-3-yl)-3-methyl-5-phenylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 86642722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).