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

C14H17ClN4O2 — CID 6625018

IUPACethyl 3-[1-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]propanoate
SMILESCCOC(=O)CCc1c(C)nn(-c2ccc(Cl)nn2)c1C
InChIInChI=1S/C14H17ClN4O2/c1-4-21-14(20)8-5-11-9(2)18-19(10(11)3)13-7-6-12(15)16-17-13/h6-7H,4-5,8H2,1-3H3
InChIKeyZBBVJAIRIZJBTL-UHFFFAOYSA-N
MW308.77 g/mol
LogP2.43
Rot. Bonds5

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

ethyl 3-[1-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]propanoate (PubChem CID 6625018) has the molecular formula C14H17ClN4O2 and a molecular weight of 308.77 g/mol. Its IUPAC name is ethyl 3-[1-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[1-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]propanoate
PubChem CID6625018
Molecular FormulaC14H17ClN4O2
Molecular Weight308.77 g/mol
Exact Mass308.10
IUPAC Nameethyl 3-[1-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]propanoate
SMILESCCOC(=O)CCc1c(C)nn(-c2ccc(Cl)nn2)c1C
InChIInChI=1S/C14H17ClN4O2/c1-4-21-14(20)8-5-11-9(2)18-19(10(11)3)13-7-6-12(15)16-17-13/h6-7H,4-5,8H2,1-3H3
InChIKeyZBBVJAIRIZJBTL-UHFFFAOYSA-N
XLogP2.43
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.77
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]propanoate?
The IUPAC name of ethyl 3-[1-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]propanoate (CID 6625018) is ethyl 3-[1-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]propanoate.
What is the SMILES notation for ethyl 3-[1-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]propanoate?
The canonical SMILES for ethyl 3-[1-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]propanoate is CCOC(=O)CCc1c(C)nn(-c2ccc(Cl)nn2)c1C.
What is the InChIKey of ethyl 3-[1-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]propanoate?
The InChIKey is ZBBVJAIRIZJBTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4O2/c1-4-21-14(20)8-5-11-9(2)18-19(10(11)3)13-7-6-12(15)16-17-13/h6-7H,4-5,8H2,1-3H3.
What are the key properties of ethyl 3-[1-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]propanoate?
ethyl 3-[1-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]propanoate has a molecular weight of 308.77 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]propanoate is sourced from PubChem (CID 6625018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).