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

C17H26N4O — CID 155748528

IUPACN-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
InChIInChI=1S/C17H26N4O/c1-7-14(15-9-18-19-10-15)11-20-21(8-2)17(22)16(12(3)4)13(5)6/h7,9-12H,8H2,1-6H3,(H,18,19)/b14-7-,20-11-
InChIKeyZAMOHLKKBANXDF-JMQLGKLYSA-N
MW302.42 g/mol
LogP3.64
Rot. Bonds6

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

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 155748528) has the molecular formula C17H26N4O and a molecular weight of 302.42 g/mol. Its IUPAC name is 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 NameN-ethyl-3-methyl-2-propan-2-yl-N-[(Z)-[(E)-2-(1H-pyrazol-4-yl)but-2-enylidene]amino]but-2-enamide
PubChem CID155748528
Molecular FormulaC17H26N4O
Molecular Weight302.42 g/mol
Exact Mass302.21
IUPAC NameN-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
InChIInChI=1S/C17H26N4O/c1-7-14(15-9-18-19-10-15)11-20-21(8-2)17(22)16(12(3)4)13(5)6/h7,9-12H,8H2,1-6H3,(H,18,19)/b14-7-,20-11-
InChIKeyZAMOHLKKBANXDF-JMQLGKLYSA-N
XLogP3.64
TPSA61.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 53.64
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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Related Compounds

(3E,4E)-4-butan-2-ylidene-6-[(3E)-4-fluoro-4-(4-methyl-1H-pyrazol-5-yl)buta-1,3-dien-2-yl]-1-methyl-3-propylidenepyridin-2-one
CID 176707690
(E)-2-(1H-pyrazol-4-yl)hex-2-enamide
CID 67977705
2-(1H-pyrazol-4-yl)hex-2-enamide
CID 77391001
(3Z)-3-[(Z)-prop-1-enyl]-N-[(2E,4E)-5-(1H-pyrazol-4-yl)hepta-2,4,6-trien-2-yl]hexa-3,5-dienamide
CID 90385228
(E)-3-propan-2-yl-4-(1H-pyrazol-4-yl)pent-3-en-2-one
CID 124023827
1-methyl-3-(1H-pyrazol-4-yl)pyridin-2-one
CID 131205532
ethane;2-[(E)-3-(1H-pyrazol-4-yl)prop-2-enyl]-4,5-dihydroisoindole-1,3-dione
CID 144549920
3-amino-1-(2-methylpropyl)-5-(1H-pyrazol-4-yl)pyridin-2-one
CID 146640639
[4-(dimethylamino)piperidin-1-yl]-[8-(1H-pyrazol-4-yl)-4,5-dihydroazulen-2-yl]methanone
CID 149999712
(4-methylpiperazin-1-yl)-[8-(1H-pyrazol-4-yl)-4,5-dihydroazulen-2-yl]methanone
CID 149999751
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
2-methyl-5-(1H-pyrazol-4-yl)pyridazin-3-one
CID 165172153

Frequently Asked Questions

What is the IUPAC name of 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 N-ethyl-3-methyl-2-propan-2-yl-N-[(Z)-[(E)-2-(1H-pyrazol-4-yl)but-2-enylidene]amino]but-2-enamide (CID 155748528) is 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 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 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.
What is the InChIKey of 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 ZAMOHLKKBANXDF-JMQLGKLYSA-N. The full InChI is InChI=1S/C17H26N4O/c1-7-14(15-9-18-19-10-15)11-20-21(8-2)17(22)16(12(3)4)13(5)6/h7,9-12H,8H2,1-6H3,(H,18,19)/b14-7-,20-11-.
What are the key properties of N-ethyl-3-methyl-2-propan-2-yl-N-[(Z)-[(E)-2-(1H-pyrazol-4-yl)but-2-enylidene]amino]but-2-enamide?
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 302.42 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 155748528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).