ethane;(E)-4-methyl-2-[(Z)-prop-1-enyl]-1-[(3S)-3-(1H-pyrazol-4-yl)piperidin-1-yl]pent-2-en-1-one

C21H37N3O — CID 145069935

IUPACethane;(E)-4-methyl-2-[(Z)-prop-1-enyl]-1-[(3S)-3-(1H-pyrazol-4-yl)piperidin-1-yl]pent-2-en-1-one
SMILESC/C=C\C(=C/C(C)C)C(=O)N1CCC[C@@H](c2cn[nH]c2)C1.CC.CC
InChIInChI=1S/C17H25N3O.2C2H6/c1-4-6-14(9-13(2)3)17(21)20-8-5-7-15(12-20)16-10-18-19-11-16;2*1-2/h4,6,9-11,13,15H,5,7-8,12H2,1-3H3,(H,18,19);2*1-2H3/b6-4-,14-9+;;/t15-;;/m1../s1
InChIKeyVUZNBTWWOGWJSS-FUKFAZPISA-N
MW347.55 g/mol
LogP5.33
Rot. Bonds4

About ethane;(E)-4-methyl-2-[(Z)-prop-1-enyl]-1-[(3S)-3-(1H-pyrazol-4-yl)piperidin-1-yl]pent-2-en-1-one

ethane;(E)-4-methyl-2-[(Z)-prop-1-enyl]-1-[(3S)-3-(1H-pyrazol-4-yl)piperidin-1-yl]pent-2-en-1-one (PubChem CID 145069935) has the molecular formula C21H37N3O and a molecular weight of 347.55 g/mol. Its IUPAC name is ethane;(E)-4-methyl-2-[(Z)-prop-1-enyl]-1-[(3S)-3-(1H-pyrazol-4-yl)piperidin-1-yl]pent-2-en-1-one.

Molecular Properties

Compound Nameethane;(E)-4-methyl-2-[(Z)-prop-1-enyl]-1-[(3S)-3-(1H-pyrazol-4-yl)piperidin-1-yl]pent-2-en-1-one
PubChem CID145069935
Molecular FormulaC21H37N3O
Molecular Weight347.55 g/mol
Exact Mass347.29
IUPAC Nameethane;(E)-4-methyl-2-[(Z)-prop-1-enyl]-1-[(3S)-3-(1H-pyrazol-4-yl)piperidin-1-yl]pent-2-en-1-one
SMILESC/C=C\C(=C/C(C)C)C(=O)N1CCC[C@@H](c2cn[nH]c2)C1.CC.CC
InChIInChI=1S/C17H25N3O.2C2H6/c1-4-6-14(9-13(2)3)17(21)20-8-5-7-15(12-20)16-10-18-19-11-16;2*1-2/h4,6,9-11,13,15H,5,7-8,12H2,1-3H3,(H,18,19);2*1-2H3/b6-4-,14-9+;;/t15-;;/m1../s1
InChIKeyVUZNBTWWOGWJSS-FUKFAZPISA-N
XLogP5.33
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.55
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;(E)-4-methyl-2-[(Z)-prop-1-enyl]-1-[(3S)-3-(1H-pyrazol-4-yl)piperidin-1-yl]pent-2-en-1-one?
The IUPAC name of ethane;(E)-4-methyl-2-[(Z)-prop-1-enyl]-1-[(3S)-3-(1H-pyrazol-4-yl)piperidin-1-yl]pent-2-en-1-one (CID 145069935) is ethane;(E)-4-methyl-2-[(Z)-prop-1-enyl]-1-[(3S)-3-(1H-pyrazol-4-yl)piperidin-1-yl]pent-2-en-1-one.
What is the SMILES notation for ethane;(E)-4-methyl-2-[(Z)-prop-1-enyl]-1-[(3S)-3-(1H-pyrazol-4-yl)piperidin-1-yl]pent-2-en-1-one?
The canonical SMILES for ethane;(E)-4-methyl-2-[(Z)-prop-1-enyl]-1-[(3S)-3-(1H-pyrazol-4-yl)piperidin-1-yl]pent-2-en-1-one is C/C=C\C(=C/C(C)C)C(=O)N1CCC[C@@H](c2cn[nH]c2)C1.CC.CC.
What is the InChIKey of ethane;(E)-4-methyl-2-[(Z)-prop-1-enyl]-1-[(3S)-3-(1H-pyrazol-4-yl)piperidin-1-yl]pent-2-en-1-one?
The InChIKey is VUZNBTWWOGWJSS-FUKFAZPISA-N. The full InChI is InChI=1S/C17H25N3O.2C2H6/c1-4-6-14(9-13(2)3)17(21)20-8-5-7-15(12-20)16-10-18-19-11-16;2*1-2/h4,6,9-11,13,15H,5,7-8,12H2,1-3H3,(H,18,19);2*1-2H3/b6-4-,14-9+;;/t15-;;/m1../s1.
What are the key properties of ethane;(E)-4-methyl-2-[(Z)-prop-1-enyl]-1-[(3S)-3-(1H-pyrazol-4-yl)piperidin-1-yl]pent-2-en-1-one?
ethane;(E)-4-methyl-2-[(Z)-prop-1-enyl]-1-[(3S)-3-(1H-pyrazol-4-yl)piperidin-1-yl]pent-2-en-1-one has a molecular weight of 347.55 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(E)-4-methyl-2-[(Z)-prop-1-enyl]-1-[(3S)-3-(1H-pyrazol-4-yl)piperidin-1-yl]pent-2-en-1-one is sourced from PubChem (CID 145069935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).