methyl 3-[1-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]propanoate

C13H15ClN4O2 — CID 61381035

IUPACmethyl 3-[1-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]propanoate
SMILESCOC(=O)CCc1c(C)nn(-c2ccc(Cl)nn2)c1C
InChIInChI=1S/C13H15ClN4O2/c1-8-10(4-7-13(19)20-3)9(2)18(17-8)12-6-5-11(14)15-16-12/h5-6H,4,7H2,1-3H3
InChIKeyNEUGOXBCHQRQIF-UHFFFAOYSA-N
MW294.74 g/mol
LogP2.04
Rot. Bonds4

About methyl 3-[1-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]propanoate

methyl 3-[1-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]propanoate (PubChem CID 61381035) has the molecular formula C13H15ClN4O2 and a molecular weight of 294.74 g/mol. Its IUPAC name is methyl 3-[1-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[1-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]propanoate
PubChem CID61381035
Molecular FormulaC13H15ClN4O2
Molecular Weight294.74 g/mol
Exact Mass294.09
IUPAC Namemethyl 3-[1-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]propanoate
SMILESCOC(=O)CCc1c(C)nn(-c2ccc(Cl)nn2)c1C
InChIInChI=1S/C13H15ClN4O2/c1-8-10(4-7-13(19)20-3)9(2)18(17-8)12-6-5-11(14)15-16-12/h5-6H,4,7H2,1-3H3
InChIKeyNEUGOXBCHQRQIF-UHFFFAOYSA-N
XLogP2.04
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.74
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-[1-(6-chloropyridazin-3-yl)-3,5-dimethyl-1H-pyrazol-4-yl]propanoate
CID 6625018
ethyl 3-[3,5-dimethyl-1-(6-morpholin-4-ylpyridazin-3-yl)-1H-pyrazol-4-yl]propanoate
CID 6625053
Ethyl 3-{3,5-dimethyl-1-[6-(piperidin-1-YL)pyridazin-3-YL]-1H-pyrazol-4-YL}propanoate
CID 20855116
3-[3,5-Dimethyl-1-(6-piperidin-1-ylpyridazin-3-yl)pyrazol-4-yl]propanoic acid
CID 20855118
Ethyl 3-{3,5-dimethyl-1-[6-(pyrrolidin-1-YL)pyridazin-3-YL]-1H-pyrazol-4-YL}propanoate
CID 20855147
3-[3,5-Dimethyl-1-(6-pyrrolidin-1-ylpyridazin-3-yl)pyrazol-4-yl]propanoic acid
CID 20855149
3-[1-[6-(Dimethylamino)pyridazin-3-yl]-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 20855176
3-[1-[6-[Cyclohexyl(methyl)amino]pyridazin-3-yl]-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 20855178
3-[1-(6-Amino-1-ethanimidoylpyridazin-1-ium-3-yl)-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 153344679
2-[1-(6-Chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]acetic acid
CID 16770404
3-[1-(6-Chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 16789331
Ethyl 2-[1-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]acetate
CID 61381107

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]propanoate?
The IUPAC name of methyl 3-[1-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]propanoate (CID 61381035) is methyl 3-[1-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]propanoate.
What is the SMILES notation for methyl 3-[1-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]propanoate?
The canonical SMILES for methyl 3-[1-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]propanoate is COC(=O)CCc1c(C)nn(-c2ccc(Cl)nn2)c1C.
What is the InChIKey of methyl 3-[1-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]propanoate?
The InChIKey is NEUGOXBCHQRQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O2/c1-8-10(4-7-13(19)20-3)9(2)18(17-8)12-6-5-11(14)15-16-12/h5-6H,4,7H2,1-3H3.
What are the key properties of methyl 3-[1-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]propanoate?
methyl 3-[1-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]propanoate has a molecular weight of 294.74 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]propanoate is sourced from PubChem (CID 61381035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).