ethane;N-ethyl-3-methyl-2-propan-2-yl-N-[(Z)-[(E)-2-(1H-pyrazol-4-yl)but-2-enylidene]amino]but-2-enamide

C19H32N4O — CID 155748527

IUPACethane;N-ethyl-3-methyl-2-propan-2-yl-N-[(Z)-[(E)-2-(1H-pyrazol-4-yl)but-2-enylidene]amino]but-2-enamide
SMILESC/C=C(/C=N\N(CC)C(=O)C(=C(C)C)C(C)C)c1cn[nH]c1.CC
InChIInChI=1S/C17H26N4O.C2H6/c1-7-14(15-9-18-19-10-15)11-20-21(8-2)17(22)16(12(3)4)13(5)6;1-2/h7,9-12H,8H2,1-6H3,(H,18,19);1-2H3/b14-7-,20-11-;
InChIKeyIPOXZVJYUCDMQB-QUMDZACESA-N
MW332.49 g/mol
LogP4.67
Rot. Bonds6

About ethane;N-ethyl-3-methyl-2-propan-2-yl-N-[(Z)-[(E)-2-(1H-pyrazol-4-yl)but-2-enylidene]amino]but-2-enamide

ethane;N-ethyl-3-methyl-2-propan-2-yl-N-[(Z)-[(E)-2-(1H-pyrazol-4-yl)but-2-enylidene]amino]but-2-enamide (PubChem CID 155748527) has the molecular formula C19H32N4O and a molecular weight of 332.49 g/mol. Its IUPAC name is ethane;N-ethyl-3-methyl-2-propan-2-yl-N-[(Z)-[(E)-2-(1H-pyrazol-4-yl)but-2-enylidene]amino]but-2-enamide.

Molecular Properties

Compound Nameethane;N-ethyl-3-methyl-2-propan-2-yl-N-[(Z)-[(E)-2-(1H-pyrazol-4-yl)but-2-enylidene]amino]but-2-enamide
PubChem CID155748527
Molecular FormulaC19H32N4O
Molecular Weight332.49 g/mol
Exact Mass332.26
IUPAC Nameethane;N-ethyl-3-methyl-2-propan-2-yl-N-[(Z)-[(E)-2-(1H-pyrazol-4-yl)but-2-enylidene]amino]but-2-enamide
SMILESC/C=C(/C=N\N(CC)C(=O)C(=C(C)C)C(C)C)c1cn[nH]c1.CC
InChIInChI=1S/C17H26N4O.C2H6/c1-7-14(15-9-18-19-10-15)11-20-21(8-2)17(22)16(12(3)4)13(5)6;1-2/h7,9-12H,8H2,1-6H3,(H,18,19);1-2H3/b14-7-,20-11-;
InChIKeyIPOXZVJYUCDMQB-QUMDZACESA-N
XLogP4.67
TPSA61.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.49
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;N-ethyl-3-methyl-2-propan-2-yl-N-[(Z)-[(E)-2-(1H-pyrazol-4-yl)but-2-enylidene]amino]but-2-enamide?
The IUPAC name of ethane;N-ethyl-3-methyl-2-propan-2-yl-N-[(Z)-[(E)-2-(1H-pyrazol-4-yl)but-2-enylidene]amino]but-2-enamide (CID 155748527) is ethane;N-ethyl-3-methyl-2-propan-2-yl-N-[(Z)-[(E)-2-(1H-pyrazol-4-yl)but-2-enylidene]amino]but-2-enamide.
What is the SMILES notation for ethane;N-ethyl-3-methyl-2-propan-2-yl-N-[(Z)-[(E)-2-(1H-pyrazol-4-yl)but-2-enylidene]amino]but-2-enamide?
The canonical SMILES for ethane;N-ethyl-3-methyl-2-propan-2-yl-N-[(Z)-[(E)-2-(1H-pyrazol-4-yl)but-2-enylidene]amino]but-2-enamide is C/C=C(/C=N\N(CC)C(=O)C(=C(C)C)C(C)C)c1cn[nH]c1.CC.
What is the InChIKey of ethane;N-ethyl-3-methyl-2-propan-2-yl-N-[(Z)-[(E)-2-(1H-pyrazol-4-yl)but-2-enylidene]amino]but-2-enamide?
The InChIKey is IPOXZVJYUCDMQB-QUMDZACESA-N. The full InChI is InChI=1S/C17H26N4O.C2H6/c1-7-14(15-9-18-19-10-15)11-20-21(8-2)17(22)16(12(3)4)13(5)6;1-2/h7,9-12H,8H2,1-6H3,(H,18,19);1-2H3/b14-7-,20-11-;.
What are the key properties of ethane;N-ethyl-3-methyl-2-propan-2-yl-N-[(Z)-[(E)-2-(1H-pyrazol-4-yl)but-2-enylidene]amino]but-2-enamide?
ethane;N-ethyl-3-methyl-2-propan-2-yl-N-[(Z)-[(E)-2-(1H-pyrazol-4-yl)but-2-enylidene]amino]but-2-enamide has a molecular weight of 332.49 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-ethyl-3-methyl-2-propan-2-yl-N-[(Z)-[(E)-2-(1H-pyrazol-4-yl)but-2-enylidene]amino]but-2-enamide is sourced from PubChem (CID 155748527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).