5-(1,1-difluoropropyl)-3-ethyl-4-methyl-1H-pyridazin-6-one;2-ethyl-1-piperazin-1-ylhex-4-en-1-one;molecular hydrogen

C22H38F2N4O2 — CID 171493621

IUPAC5-(1,1-difluoropropyl)-3-ethyl-4-methyl-1H-pyridazin-6-one;2-ethyl-1-piperazin-1-ylhex-4-en-1-one;molecular hydrogen
SMILESCC=CCC(CC)C(=O)N1CCNCC1.CCc1n[nH]c(=O)c(C(F)(F)CC)c1C.[H][H]
InChIInChI=1S/C12H22N2O.C10H14F2N2O.H2/c1-3-5-6-11(4-2)12(15)14-9-7-13-8-10-14;1-4-7-6(3)8(9(15)14-13-7)10(11,12)5-2;/h3,5,11,13H,4,6-10H2,1-2H3;4-5H2,1-3H3,(H,14,15);1H
InChIKeyVUIDQQPNFVQOEU-UHFFFAOYSA-N
MW428.57 g/mol
LogP3.80
Rot. Bonds7

About 5-(1,1-difluoropropyl)-3-ethyl-4-methyl-1H-pyridazin-6-one;2-ethyl-1-piperazin-1-ylhex-4-en-1-one;molecular hydrogen

5-(1,1-difluoropropyl)-3-ethyl-4-methyl-1H-pyridazin-6-one;2-ethyl-1-piperazin-1-ylhex-4-en-1-one;molecular hydrogen (PubChem CID 171493621) has the molecular formula C22H38F2N4O2 and a molecular weight of 428.57 g/mol. Its IUPAC name is 5-(1,1-difluoropropyl)-3-ethyl-4-methyl-1H-pyridazin-6-one;2-ethyl-1-piperazin-1-ylhex-4-en-1-one;molecular hydrogen.

Molecular Properties

Compound Name5-(1,1-difluoropropyl)-3-ethyl-4-methyl-1H-pyridazin-6-one;2-ethyl-1-piperazin-1-ylhex-4-en-1-one;molecular hydrogen
PubChem CID171493621
Molecular FormulaC22H38F2N4O2
Molecular Weight428.57 g/mol
Exact Mass428.30
IUPAC Name5-(1,1-difluoropropyl)-3-ethyl-4-methyl-1H-pyridazin-6-one;2-ethyl-1-piperazin-1-ylhex-4-en-1-one;molecular hydrogen
SMILESCC=CCC(CC)C(=O)N1CCNCC1.CCc1n[nH]c(=O)c(C(F)(F)CC)c1C.[H][H]
InChIInChI=1S/C12H22N2O.C10H14F2N2O.H2/c1-3-5-6-11(4-2)12(15)14-9-7-13-8-10-14;1-4-7-6(3)8(9(15)14-13-7)10(11,12)5-2;/h3,5,11,13H,4,6-10H2,1-2H3;4-5H2,1-3H3,(H,14,15);1H
InChIKeyVUIDQQPNFVQOEU-UHFFFAOYSA-N
XLogP3.80
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.57
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-3-piperidin-4-ylpropanamide
CID 171492779
5-(1,1-difluoropropyl)-3-ethyl-4-methyl-1H-pyridazin-6-one;ethane;2-ethyl-1-[4-[1-[(Z)-[(2E)-2-ethylidene-3,3-difluoropentylidene]amino]ethyl]piperazin-1-yl]hex-4-en-1-one;molecular hydrogen
CID 171493513
1-(6-oxo-1H-pyridazine-3-carbonyl)-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
CID 36945824
1-(1-methyl-6-oxo-1,6-dihydropyridazine-3-carbonyl)-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
CID 49722659
2,2,2-trifluoro-N-[[1-(6-oxo-1H-pyridazine-3-carbonyl)piperidin-4-yl]methyl]acetamide
CID 108932771
6-oxo-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]-1H-pyridazine-3-carboxamide
CID 108932772
N-[(2R)-3-methyl-2-(4-methylpiperidin-1-yl)butyl]-6-oxo-1H-pyridazine-3-carboxamide
CID 39113519
N-[(2S)-3-methyl-2-(4-methylpiperidin-1-yl)butyl]-6-oxo-1H-pyridazine-3-carboxamide
CID 39113523
N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-6-oxo-1H-pyridazine-3-carboxamide
CID 45816675
N-[2-(4-methylpiperidin-1-yl)ethyl]-6-oxo-1H-pyridazine-3-carboxamide
CID 47036196
3-methyl-N-[3-methyl-1-oxo-1-(3-oxo-2,5,7,8-tetrahydropyrido[4,3-c]pyridazin-6-yl)butan-2-yl]butanamide
CID 86798168
3-methyl-N-[(2S)-3-methyl-1-oxo-1-(3-oxo-2,5,7,8-tetrahydropyrido[4,3-c]pyridazin-6-yl)butan-2-yl]butanamide
CID 99777982

Frequently Asked Questions

What is the IUPAC name of 5-(1,1-difluoropropyl)-3-ethyl-4-methyl-1H-pyridazin-6-one;2-ethyl-1-piperazin-1-ylhex-4-en-1-one;molecular hydrogen?
The IUPAC name of 5-(1,1-difluoropropyl)-3-ethyl-4-methyl-1H-pyridazin-6-one;2-ethyl-1-piperazin-1-ylhex-4-en-1-one;molecular hydrogen (CID 171493621) is 5-(1,1-difluoropropyl)-3-ethyl-4-methyl-1H-pyridazin-6-one;2-ethyl-1-piperazin-1-ylhex-4-en-1-one;molecular hydrogen.
What is the SMILES notation for 5-(1,1-difluoropropyl)-3-ethyl-4-methyl-1H-pyridazin-6-one;2-ethyl-1-piperazin-1-ylhex-4-en-1-one;molecular hydrogen?
The canonical SMILES for 5-(1,1-difluoropropyl)-3-ethyl-4-methyl-1H-pyridazin-6-one;2-ethyl-1-piperazin-1-ylhex-4-en-1-one;molecular hydrogen is CC=CCC(CC)C(=O)N1CCNCC1.CCc1n[nH]c(=O)c(C(F)(F)CC)c1C.[H][H].
What is the InChIKey of 5-(1,1-difluoropropyl)-3-ethyl-4-methyl-1H-pyridazin-6-one;2-ethyl-1-piperazin-1-ylhex-4-en-1-one;molecular hydrogen?
The InChIKey is VUIDQQPNFVQOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O.C10H14F2N2O.H2/c1-3-5-6-11(4-2)12(15)14-9-7-13-8-10-14;1-4-7-6(3)8(9(15)14-13-7)10(11,12)5-2;/h3,5,11,13H,4,6-10H2,1-2H3;4-5H2,1-3H3,(H,14,15);1H.
What are the key properties of 5-(1,1-difluoropropyl)-3-ethyl-4-methyl-1H-pyridazin-6-one;2-ethyl-1-piperazin-1-ylhex-4-en-1-one;molecular hydrogen?
5-(1,1-difluoropropyl)-3-ethyl-4-methyl-1H-pyridazin-6-one;2-ethyl-1-piperazin-1-ylhex-4-en-1-one;molecular hydrogen has a molecular weight of 428.57 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-difluoropropyl)-3-ethyl-4-methyl-1H-pyridazin-6-one;2-ethyl-1-piperazin-1-ylhex-4-en-1-one;molecular hydrogen is sourced from PubChem (CID 171493621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).