3-[1-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]-2-methylpropanoic acid

C13H15ClN4O2 — CID 65295688

IUPAC3-[1-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]-2-methylpropanoic acid
SMILESCc1nn(-c2ccc(Cl)nn2)c(C)c1CC(C)C(=O)O
InChIInChI=1S/C13H15ClN4O2/c1-7(13(19)20)6-10-8(2)17-18(9(10)3)12-5-4-11(14)15-16-12/h4-5,7H,6H2,1-3H3,(H,19,20)
InChIKeyJSPDCVYJOOMKGD-UHFFFAOYSA-N
MW294.74 g/mol
LogP2.20
Rot. Bonds4

About 3-[1-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]-2-methylpropanoic acid

3-[1-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]-2-methylpropanoic acid (PubChem CID 65295688) has the molecular formula C13H15ClN4O2 and a molecular weight of 294.74 g/mol. Its IUPAC name is 3-[1-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[1-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]-2-methylpropanoic acid
PubChem CID65295688
Molecular FormulaC13H15ClN4O2
Molecular Weight294.74 g/mol
Exact Mass294.09
IUPAC Name3-[1-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]-2-methylpropanoic acid
SMILESCc1nn(-c2ccc(Cl)nn2)c(C)c1CC(C)C(=O)O
InChIInChI=1S/C13H15ClN4O2/c1-7(13(19)20)6-10-8(2)17-18(9(10)3)12-5-4-11(14)15-16-12/h4-5,7H,6H2,1-3H3,(H,19,20)
InChIKeyJSPDCVYJOOMKGD-UHFFFAOYSA-N
XLogP2.20
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.74
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3,5-dimethyl-1-(6-methylpyrimidin-4-yl)pyrazol-4-yl]-2-methylpropanoic acid
CID 65296053
3-[1-(4-chloro-3-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-2-methylpropanoic acid
CID 79131283
methyl 2-[1-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]propanoate
CID 62096373
3-(3,5-dimethyl-1-pyrimidin-2-ylpyrazol-4-yl)-2-methylpropanoic acid
CID 65296262
2-[1-(6-chloropyridazin-3-yl)-3-methyl-5-phenylpyrazol-4-yl]acetic acid
CID 86642722
3-[3,5-dimethyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]-2-methylpropanoic acid
CID 82878908
3-[1-(3-cyanophenyl)-3,5-dimethylpyrazol-4-yl]-2-methylpropanoic acid
CID 65296368
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-2-methylpropanoic acid
CID 65296103
3-chloro-6-(3,5-dimethyl-4-nitropyrazol-1-yl)pyridazine
CID 12562847
methyl 3-[1-(5-bromo-2-pyridinyl)-3,5-dimethylpyrazol-4-yl]-2-methylpropanoate
CID 65347882
3-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-methylamino]-2-methylpropanoic acid
CID 119227970
3-[1-[(2-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylpropanoic acid
CID 65296472

Frequently Asked Questions

What is the IUPAC name of 3-[1-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]-2-methylpropanoic acid?
The IUPAC name of 3-[1-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]-2-methylpropanoic acid (CID 65295688) is 3-[1-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[1-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]-2-methylpropanoic acid?
The canonical SMILES for 3-[1-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]-2-methylpropanoic acid is Cc1nn(-c2ccc(Cl)nn2)c(C)c1CC(C)C(=O)O.
What is the InChIKey of 3-[1-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]-2-methylpropanoic acid?
The InChIKey is JSPDCVYJOOMKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O2/c1-7(13(19)20)6-10-8(2)17-18(9(10)3)12-5-4-11(14)15-16-12/h4-5,7H,6H2,1-3H3,(H,19,20).
What are the key properties of 3-[1-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]-2-methylpropanoic acid?
3-[1-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]-2-methylpropanoic acid has a molecular weight of 294.74 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]-2-methylpropanoic acid is sourced from PubChem (CID 65295688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).