ethyl 3-[1-(6-imino-1-prop-1-en-2-ylpyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]propanoate

C17H23N5O2 — CID 174246848

IUPACethyl 3-[1-(6-imino-1-prop-1-en-2-ylpyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]propanoate
SMILES[H]/N=c1\ccc(-n2nc(C)c(CCC(=O)OCC)c2C)nn1C(=C)C
InChIInChI=1S/C17H23N5O2/c1-6-24-17(23)10-7-14-12(4)19-22(13(14)5)16-9-8-15(18)21(20-16)11(2)3/h8-9,18H,2,6-7,10H2,1,3-5H3/b18-15+
InChIKeyBWVWEWREKULDAM-OBGWFSINSA-N
MW329.40 g/mol
LogP2.15
Rot. Bonds6

About ethyl 3-[1-(6-imino-1-prop-1-en-2-ylpyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]propanoate

ethyl 3-[1-(6-imino-1-prop-1-en-2-ylpyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]propanoate (PubChem CID 174246848) has the molecular formula C17H23N5O2 and a molecular weight of 329.40 g/mol. Its IUPAC name is ethyl 3-[1-(6-imino-1-prop-1-en-2-ylpyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[1-(6-imino-1-prop-1-en-2-ylpyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]propanoate
PubChem CID174246848
Molecular FormulaC17H23N5O2
Molecular Weight329.40 g/mol
Exact Mass329.19
IUPAC Nameethyl 3-[1-(6-imino-1-prop-1-en-2-ylpyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]propanoate
SMILES[H]/N=c1\ccc(-n2nc(C)c(CCC(=O)OCC)c2C)nn1C(=C)C
InChIInChI=1S/C17H23N5O2/c1-6-24-17(23)10-7-14-12(4)19-22(13(14)5)16-9-8-15(18)21(20-16)11(2)3/h8-9,18H,2,6-7,10H2,1,3-5H3/b18-15+
InChIKeyBWVWEWREKULDAM-OBGWFSINSA-N
XLogP2.15
TPSA85.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-(6-imino-1-prop-1-en-2-ylpyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]propanoate?
The IUPAC name of ethyl 3-[1-(6-imino-1-prop-1-en-2-ylpyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]propanoate (CID 174246848) is ethyl 3-[1-(6-imino-1-prop-1-en-2-ylpyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]propanoate.
What is the SMILES notation for ethyl 3-[1-(6-imino-1-prop-1-en-2-ylpyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]propanoate?
The canonical SMILES for ethyl 3-[1-(6-imino-1-prop-1-en-2-ylpyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]propanoate is [H]/N=c1\ccc(-n2nc(C)c(CCC(=O)OCC)c2C)nn1C(=C)C.
What is the InChIKey of ethyl 3-[1-(6-imino-1-prop-1-en-2-ylpyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]propanoate?
The InChIKey is BWVWEWREKULDAM-OBGWFSINSA-N. The full InChI is InChI=1S/C17H23N5O2/c1-6-24-17(23)10-7-14-12(4)19-22(13(14)5)16-9-8-15(18)21(20-16)11(2)3/h8-9,18H,2,6-7,10H2,1,3-5H3/b18-15+.
What are the key properties of ethyl 3-[1-(6-imino-1-prop-1-en-2-ylpyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]propanoate?
ethyl 3-[1-(6-imino-1-prop-1-en-2-ylpyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]propanoate has a molecular weight of 329.40 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1-(6-imino-1-prop-1-en-2-ylpyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]propanoate is sourced from PubChem (CID 174246848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).