3-[(3S)-4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile

C17H27N5O — CID 95316559

IUPAC3-[(3S)-4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile
SMILESCCOCCN1CCN(c2nnc(C)c(C)c2C#N)C[C@@H]1CC
InChIInChI=1S/C17H27N5O/c1-5-15-12-22(8-7-21(15)9-10-23-6-2)17-16(11-18)13(3)14(4)19-20-17/h15H,5-10,12H2,1-4H3/t15-/m0/s1
InChIKeyZNNFHQXRBBCPRX-HNNXBMFYSA-N
MW317.44 g/mol
LogP1.90
Rot. Bonds6

About 3-[(3S)-4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile

3-[(3S)-4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile (PubChem CID 95316559) has the molecular formula C17H27N5O and a molecular weight of 317.44 g/mol. Its IUPAC name is 3-[(3S)-4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-[(3S)-4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile
PubChem CID95316559
Molecular FormulaC17H27N5O
Molecular Weight317.44 g/mol
Exact Mass317.22
IUPAC Name3-[(3S)-4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile
SMILESCCOCCN1CCN(c2nnc(C)c(C)c2C#N)C[C@@H]1CC
InChIInChI=1S/C17H27N5O/c1-5-15-12-22(8-7-21(15)9-10-23-6-2)17-16(11-18)13(3)14(4)19-20-17/h15H,5-10,12H2,1-4H3/t15-/m0/s1
InChIKeyZNNFHQXRBBCPRX-HNNXBMFYSA-N
XLogP1.90
TPSA65.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile?
The IUPAC name of 3-[(3S)-4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile (CID 95316559) is 3-[(3S)-4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile.
What is the SMILES notation for 3-[(3S)-4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile?
The canonical SMILES for 3-[(3S)-4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile is CCOCCN1CCN(c2nnc(C)c(C)c2C#N)C[C@@H]1CC.
What is the InChIKey of 3-[(3S)-4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile?
The InChIKey is ZNNFHQXRBBCPRX-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H27N5O/c1-5-15-12-22(8-7-21(15)9-10-23-6-2)17-16(11-18)13(3)14(4)19-20-17/h15H,5-10,12H2,1-4H3/t15-/m0/s1.
What are the key properties of 3-[(3S)-4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile?
3-[(3S)-4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile has a molecular weight of 317.44 g/mol, XLogP of 1.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile is sourced from PubChem (CID 95316559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).