carbanide;einsteinium;5-ethynyl-3-(methylamino)-1H-pyrazole-4-carbaldehyde;methanamine;1-[(2E)-2-(methoxymethylidene)pyrrolidin-1-yl]prop-2-en-1-one

C18H28EsN5O3- — CID 162380954

About carbanide;einsteinium;5-ethynyl-3-(methylamino)-1H-pyrazole-4-carbaldehyde;methanamine;1-[(2E)-2-(methoxymethylidene)pyrrolidin-1-yl]prop-2-en-1-one

carbanide;einsteinium;5-ethynyl-3-(methylamino)-1H-pyrazole-4-carbaldehyde;methanamine;1-[(2E)-2-(methoxymethylidene)pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 162380954) has the molecular formula C18H28EsN5O3- and a molecular weight of 614.45 g/mol. Its IUPAC name is carbanide;einsteinium;5-ethynyl-3-(methylamino)-1H-pyrazole-4-carbaldehyde;methanamine;1-[(2E)-2-(methoxymethylidene)pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: carbanide;einsteinium;5-ethynyl-3-(methylamino)-1H-pyrazole-4-carbaldehyde;methanamine;1-[(2E)-2-(methoxymethylidene)pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 162380954
• Molecular Formula: C18H28EsN5O3-
• Molecular Weight: 614.45 g/mol
• Exact Mass: 614.30
• IUPAC Name: carbanide;einsteinium;5-ethynyl-3-(methylamino)-1H-pyrazole-4-carbaldehyde;methanamine;1-[(2E)-2-(methoxymethylidene)pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C#Cc1[nH]nc(NC)c1C=O.C=CC(=O)N1CCC/C1=C\OC.CN.[CH3-].[Es]
• InChI: InChI=1S/C9H13NO2.C7H7N3O.CH5N.CH3.Es/c1-3-9(11)10-6-4-5-8(10)7-12-2;1-3-6-5(4-11)7(8-2)10-9-6;1-2;;/h3,7H,1,4-6H2,2H3;1,4H,2H3,(H2,8,9,10);2H2,1H3;1H3;/q;;;-1;/b8-7+
• InChIKey: QEYXDOIFOVQUPP-YZNHWISSSA-N
• XLogP: 1.55
• TPSA: 113.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.45
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of carbanide;einsteinium;5-ethynyl-3-(methylamino)-1H-pyrazole-4-carbaldehyde;methanamine;1-[(2E)-2-(methoxymethylidene)pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of carbanide;einsteinium;5-ethynyl-3-(methylamino)-1H-pyrazole-4-carbaldehyde;methanamine;1-[(2E)-2-(methoxymethylidene)pyrrolidin-1-yl]prop-2-en-1-one (CID 162380954) is carbanide;einsteinium;5-ethynyl-3-(methylamino)-1H-pyrazole-4-carbaldehyde;methanamine;1-[(2E)-2-(methoxymethylidene)pyrrolidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for carbanide;einsteinium;5-ethynyl-3-(methylamino)-1H-pyrazole-4-carbaldehyde;methanamine;1-[(2E)-2-(methoxymethylidene)pyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for carbanide;einsteinium;5-ethynyl-3-(methylamino)-1H-pyrazole-4-carbaldehyde;methanamine;1-[(2E)-2-(methoxymethylidene)pyrrolidin-1-yl]prop-2-en-1-one is C#Cc1[nH]nc(NC)c1C=O.C=CC(=O)N1CCC/C1=C\OC.CN.[CH3-].[Es].

What is the InChIKey of carbanide;einsteinium;5-ethynyl-3-(methylamino)-1H-pyrazole-4-carbaldehyde;methanamine;1-[(2E)-2-(methoxymethylidene)pyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is QEYXDOIFOVQUPP-YZNHWISSSA-N. The full InChI is InChI=1S/C9H13NO2.C7H7N3O.CH5N.CH3.Es/c1-3-9(11)10-6-4-5-8(10)7-12-2;1-3-6-5(4-11)7(8-2)10-9-6;1-2;;/h3,7H,1,4-6H2,2H3;1,4H,2H3,(H2,8,9,10);2H2,1H3;1H3;/q;;;-1;/b8-7+;;;;.

What are the key properties of carbanide;einsteinium;5-ethynyl-3-(methylamino)-1H-pyrazole-4-carbaldehyde;methanamine;1-[(2E)-2-(methoxymethylidene)pyrrolidin-1-yl]prop-2-en-1-one?

carbanide;einsteinium;5-ethynyl-3-(methylamino)-1H-pyrazole-4-carbaldehyde;methanamine;1-[(2E)-2-(methoxymethylidene)pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 614.45 g/mol, XLogP of 1.55, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for carbanide;einsteinium;5-ethynyl-3-(methylamino)-1H-pyrazole-4-carbaldehyde;methanamine;1-[(2E)-2-(methoxymethylidene)pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 162380954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).