N-[(2E,4Z)-5-(methylamino)-1-(1-methylpyrrolidin-3-yl)hexa-2,4-dien-3-yl]acetamide;5-propan-2-yl-1H-pyrazole-3-carbaldehyde

C21H35N5O2 — CID 145062989

IUPACN-[(2E,4Z)-5-(methylamino)-1-(1-methylpyrrolidin-3-yl)hexa-2,4-dien-3-yl]acetamide;5-propan-2-yl-1H-pyrazole-3-carbaldehyde
SMILESCC(C)c1cc(C=O)n[nH]1.CN/C(C)=C\C(=C/CC1CCN(C)C1)NC(C)=O
InChIInChI=1S/C14H25N3O.C7H10N2O/c1-11(15-3)9-14(16-12(2)18)6-5-13-7-8-17(4)10-13;1-5(2)7-3-6(4-10)8-9-7/h6,9,13,15H,5,7-8,10H2,1-4H3,(H,16,18);3-5H,1-2H3,(H,8,9)/b11-9-,14-6+;
InChIKeyWFKNLHLJQTYXLX-ALYKBPASSA-N
MW389.54 g/mol
LogP2.82
Rot. Bonds7

About N-[(2E,4Z)-5-(methylamino)-1-(1-methylpyrrolidin-3-yl)hexa-2,4-dien-3-yl]acetamide;5-propan-2-yl-1H-pyrazole-3-carbaldehyde

N-[(2E,4Z)-5-(methylamino)-1-(1-methylpyrrolidin-3-yl)hexa-2,4-dien-3-yl]acetamide;5-propan-2-yl-1H-pyrazole-3-carbaldehyde (PubChem CID 145062989) has the molecular formula C21H35N5O2 and a molecular weight of 389.54 g/mol. Its IUPAC name is N-[(2E,4Z)-5-(methylamino)-1-(1-methylpyrrolidin-3-yl)hexa-2,4-dien-3-yl]acetamide;5-propan-2-yl-1H-pyrazole-3-carbaldehyde.

Molecular Properties

Compound NameN-[(2E,4Z)-5-(methylamino)-1-(1-methylpyrrolidin-3-yl)hexa-2,4-dien-3-yl]acetamide;5-propan-2-yl-1H-pyrazole-3-carbaldehyde
PubChem CID145062989
Molecular FormulaC21H35N5O2
Molecular Weight389.54 g/mol
Exact Mass389.28
IUPAC NameN-[(2E,4Z)-5-(methylamino)-1-(1-methylpyrrolidin-3-yl)hexa-2,4-dien-3-yl]acetamide;5-propan-2-yl-1H-pyrazole-3-carbaldehyde
SMILESCC(C)c1cc(C=O)n[nH]1.CN/C(C)=C\C(=C/CC1CCN(C)C1)NC(C)=O
InChIInChI=1S/C14H25N3O.C7H10N2O/c1-11(15-3)9-14(16-12(2)18)6-5-13-7-8-17(4)10-13;1-5(2)7-3-6(4-10)8-9-7/h6,9,13,15H,5,7-8,10H2,1-4H3,(H,16,18);3-5H,1-2H3,(H,8,9)/b11-9-,14-6+;
InChIKeyWFKNLHLJQTYXLX-ALYKBPASSA-N
XLogP2.82
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(2E,4Z)-5-(methylamino)-1-(1-methylpyrrolidin-3-yl)hexa-2,4-dien-3-yl]acetamide;5-propan-2-yl-1H-pyrazole-3-carbaldehyde with MolForge

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Related Compounds

N-(1-methylpyrrolidin-3-yl)azetidine-3-carboxamide;5-propan-2-yl-1H-pyrazole-3-carbaldehyde
CID 145062988
5-(1-methylpiperidin-4-yl)-1H-pyrazole-3-carbaldehyde
CID 115092267
2-cyclobutyl-N-(5-propan-2-yl-1H-pyrazol-3-yl)acetamide
CID 103710671
5-[(1-methylpyrrolidin-2-yl)methyl]-1H-pyrazole-3-carbaldehyde
CID 115092706
N-(4-acetamidophenyl)-2-(1-methylpyrrolidin-3-yl)acetamide
CID 110861482
N-[(1-methylpyrrolidin-3-yl)methyl]-6-oxo-1H-pyridazine-3-carboxamide
CID 110746157
4-[(1-methylpyrrolidin-3-yl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136974125
1-[[(3S)-1-methylpyrrolidin-3-yl]methyl]triazole-4-carbaldehyde
CID 129493579
(2S)-1-[(1-methylpyrrolidin-3-yl)methylamino]propan-2-ol
CID 106931881
2-(1-methylpyrrolidin-3-yl)acetic acid
CID 19362950
methyl 2-methyl-3-(1-methylpyrrolidin-3-yl)propanoate
CID 83980575
6-(1-methylpiperidin-3-yl)pyrimidine-4-carbaldehyde
CID 116857816

Frequently Asked Questions

What is the IUPAC name of N-[(2E,4Z)-5-(methylamino)-1-(1-methylpyrrolidin-3-yl)hexa-2,4-dien-3-yl]acetamide;5-propan-2-yl-1H-pyrazole-3-carbaldehyde?
The IUPAC name of N-[(2E,4Z)-5-(methylamino)-1-(1-methylpyrrolidin-3-yl)hexa-2,4-dien-3-yl]acetamide;5-propan-2-yl-1H-pyrazole-3-carbaldehyde (CID 145062989) is N-[(2E,4Z)-5-(methylamino)-1-(1-methylpyrrolidin-3-yl)hexa-2,4-dien-3-yl]acetamide;5-propan-2-yl-1H-pyrazole-3-carbaldehyde.
What is the SMILES notation for N-[(2E,4Z)-5-(methylamino)-1-(1-methylpyrrolidin-3-yl)hexa-2,4-dien-3-yl]acetamide;5-propan-2-yl-1H-pyrazole-3-carbaldehyde?
The canonical SMILES for N-[(2E,4Z)-5-(methylamino)-1-(1-methylpyrrolidin-3-yl)hexa-2,4-dien-3-yl]acetamide;5-propan-2-yl-1H-pyrazole-3-carbaldehyde is CC(C)c1cc(C=O)n[nH]1.CN/C(C)=C\C(=C/CC1CCN(C)C1)NC(C)=O.
What is the InChIKey of N-[(2E,4Z)-5-(methylamino)-1-(1-methylpyrrolidin-3-yl)hexa-2,4-dien-3-yl]acetamide;5-propan-2-yl-1H-pyrazole-3-carbaldehyde?
The InChIKey is WFKNLHLJQTYXLX-ALYKBPASSA-N. The full InChI is InChI=1S/C14H25N3O.C7H10N2O/c1-11(15-3)9-14(16-12(2)18)6-5-13-7-8-17(4)10-13;1-5(2)7-3-6(4-10)8-9-7/h6,9,13,15H,5,7-8,10H2,1-4H3,(H,16,18);3-5H,1-2H3,(H,8,9)/b11-9-,14-6+;.
What are the key properties of N-[(2E,4Z)-5-(methylamino)-1-(1-methylpyrrolidin-3-yl)hexa-2,4-dien-3-yl]acetamide;5-propan-2-yl-1H-pyrazole-3-carbaldehyde?
N-[(2E,4Z)-5-(methylamino)-1-(1-methylpyrrolidin-3-yl)hexa-2,4-dien-3-yl]acetamide;5-propan-2-yl-1H-pyrazole-3-carbaldehyde has a molecular weight of 389.54 g/mol, XLogP of 2.82, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E,4Z)-5-(methylamino)-1-(1-methylpyrrolidin-3-yl)hexa-2,4-dien-3-yl]acetamide;5-propan-2-yl-1H-pyrazole-3-carbaldehyde is sourced from PubChem (CID 145062989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).