1-(1-aminoprop-2-enyl)pyrazol-4-amine;N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;cumene

C29H42N6 — CID 165139633

IUPAC1-(1-aminoprop-2-enyl)pyrazol-4-amine;N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;cumene
SMILESC=C(NCc1ccccc1)C1CCCN1C.C=CC(N)n1cc(N)cn1.CC(C)c1ccccc1
InChIInChI=1S/C14H20N2.C9H12.C6H10N4/c1-12(14-9-6-10-16(14)2)15-11-13-7-4-3-5-8-13;1-8(2)9-6-4-3-5-7-9;1-2-6(8)10-4-5(7)3-9-10/h3-5,7-8,14-15H,1,6,9-11H2,2H3;3-8H,1-2H3;2-4,6H,1,7-8H2
InChIKeyAGKXJMRTNJDUQI-UHFFFAOYSA-N
MW474.70 g/mol
LogP5.30
Rot. Bonds7

About 1-(1-aminoprop-2-enyl)pyrazol-4-amine;N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;cumene

1-(1-aminoprop-2-enyl)pyrazol-4-amine;N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;cumene (PubChem CID 165139633) has the molecular formula C29H42N6 and a molecular weight of 474.70 g/mol. Its IUPAC name is 1-(1-aminoprop-2-enyl)pyrazol-4-amine;N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;cumene.

Molecular Properties

Compound Name1-(1-aminoprop-2-enyl)pyrazol-4-amine;N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;cumene
PubChem CID165139633
Molecular FormulaC29H42N6
Molecular Weight474.70 g/mol
Exact Mass474.35
IUPAC Name1-(1-aminoprop-2-enyl)pyrazol-4-amine;N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;cumene
SMILESC=C(NCc1ccccc1)C1CCCN1C.C=CC(N)n1cc(N)cn1.CC(C)c1ccccc1
InChIInChI=1S/C14H20N2.C9H12.C6H10N4/c1-12(14-9-6-10-16(14)2)15-11-13-7-4-3-5-8-13;1-8(2)9-6-4-3-5-7-9;1-2-6(8)10-4-5(7)3-9-10/h3-5,7-8,14-15H,1,6,9-11H2,2H3;3-8H,1-2H3;2-4,6H,1,7-8H2
InChIKeyAGKXJMRTNJDUQI-UHFFFAOYSA-N
XLogP5.30
TPSA85.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.70
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-aminoprop-2-enyl)pyrazol-4-amine;N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;cumene?
The IUPAC name of 1-(1-aminoprop-2-enyl)pyrazol-4-amine;N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;cumene (CID 165139633) is 1-(1-aminoprop-2-enyl)pyrazol-4-amine;N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;cumene.
What is the SMILES notation for 1-(1-aminoprop-2-enyl)pyrazol-4-amine;N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;cumene?
The canonical SMILES for 1-(1-aminoprop-2-enyl)pyrazol-4-amine;N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;cumene is C=C(NCc1ccccc1)C1CCCN1C.C=CC(N)n1cc(N)cn1.CC(C)c1ccccc1.
What is the InChIKey of 1-(1-aminoprop-2-enyl)pyrazol-4-amine;N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;cumene?
The InChIKey is AGKXJMRTNJDUQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2.C9H12.C6H10N4/c1-12(14-9-6-10-16(14)2)15-11-13-7-4-3-5-8-13;1-8(2)9-6-4-3-5-7-9;1-2-6(8)10-4-5(7)3-9-10/h3-5,7-8,14-15H,1,6,9-11H2,2H3;3-8H,1-2H3;2-4,6H,1,7-8H2.
What are the key properties of 1-(1-aminoprop-2-enyl)pyrazol-4-amine;N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;cumene?
1-(1-aminoprop-2-enyl)pyrazol-4-amine;N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;cumene has a molecular weight of 474.70 g/mol, XLogP of 5.30, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-aminoprop-2-enyl)pyrazol-4-amine;N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;cumene is sourced from PubChem (CID 165139633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).