ethyl 3-[3,5-dimethyl-1-(6-piperidin-1-ylpyridazin-3-yl)pyrazol-4-yl]propanoate

C19H27N5O2 — CID 20855116

IUPACethyl 3-[3,5-dimethyl-1-(6-piperidin-1-ylpyridazin-3-yl)pyrazol-4-yl]propanoate
SMILESCCOC(=O)CCc1c(C)nn(-c2ccc(N3CCCCC3)nn2)c1C
InChIInChI=1S/C19H27N5O2/c1-4-26-19(25)11-8-16-14(2)22-24(15(16)3)18-10-9-17(20-21-18)23-12-6-5-7-13-23/h9-10H,4-8,11-13H2,1-3H3
InChIKeySCLDCZBCHUYCCQ-UHFFFAOYSA-N
MW357.46 g/mol
LogP2.77
Rot. Bonds6

About ethyl 3-[3,5-dimethyl-1-(6-piperidin-1-ylpyridazin-3-yl)pyrazol-4-yl]propanoate

ethyl 3-[3,5-dimethyl-1-(6-piperidin-1-ylpyridazin-3-yl)pyrazol-4-yl]propanoate (PubChem CID 20855116) has the molecular formula C19H27N5O2 and a molecular weight of 357.46 g/mol. Its IUPAC name is ethyl 3-[3,5-dimethyl-1-(6-piperidin-1-ylpyridazin-3-yl)pyrazol-4-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3,5-dimethyl-1-(6-piperidin-1-ylpyridazin-3-yl)pyrazol-4-yl]propanoate
PubChem CID20855116
Molecular FormulaC19H27N5O2
Molecular Weight357.46 g/mol
Exact Mass357.22
IUPAC Nameethyl 3-[3,5-dimethyl-1-(6-piperidin-1-ylpyridazin-3-yl)pyrazol-4-yl]propanoate
SMILESCCOC(=O)CCc1c(C)nn(-c2ccc(N3CCCCC3)nn2)c1C
InChIInChI=1S/C19H27N5O2/c1-4-26-19(25)11-8-16-14(2)22-24(15(16)3)18-10-9-17(20-21-18)23-12-6-5-7-13-23/h9-10H,4-8,11-13H2,1-3H3
InChIKeySCLDCZBCHUYCCQ-UHFFFAOYSA-N
XLogP2.77
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3,5-dimethyl-1-(6-piperidin-1-ylpyridazin-3-yl)pyrazol-4-yl]propanoate?
The IUPAC name of ethyl 3-[3,5-dimethyl-1-(6-piperidin-1-ylpyridazin-3-yl)pyrazol-4-yl]propanoate (CID 20855116) is ethyl 3-[3,5-dimethyl-1-(6-piperidin-1-ylpyridazin-3-yl)pyrazol-4-yl]propanoate.
What is the SMILES notation for ethyl 3-[3,5-dimethyl-1-(6-piperidin-1-ylpyridazin-3-yl)pyrazol-4-yl]propanoate?
The canonical SMILES for ethyl 3-[3,5-dimethyl-1-(6-piperidin-1-ylpyridazin-3-yl)pyrazol-4-yl]propanoate is CCOC(=O)CCc1c(C)nn(-c2ccc(N3CCCCC3)nn2)c1C.
What is the InChIKey of ethyl 3-[3,5-dimethyl-1-(6-piperidin-1-ylpyridazin-3-yl)pyrazol-4-yl]propanoate?
The InChIKey is SCLDCZBCHUYCCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O2/c1-4-26-19(25)11-8-16-14(2)22-24(15(16)3)18-10-9-17(20-21-18)23-12-6-5-7-13-23/h9-10H,4-8,11-13H2,1-3H3.
What are the key properties of ethyl 3-[3,5-dimethyl-1-(6-piperidin-1-ylpyridazin-3-yl)pyrazol-4-yl]propanoate?
ethyl 3-[3,5-dimethyl-1-(6-piperidin-1-ylpyridazin-3-yl)pyrazol-4-yl]propanoate has a molecular weight of 357.46 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3,5-dimethyl-1-(6-piperidin-1-ylpyridazin-3-yl)pyrazol-4-yl]propanoate is sourced from PubChem (CID 20855116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).