ethyl 2,3-dihydro-1H-pyrazole-3-carboximidate

C6H11N3O — CID 143231315

IUPACethyl 2,3-dihydro-1H-pyrazole-3-carboximidate
SMILES[H]/N=C(\OCC)C1C=CNN1
InChIInChI=1S/C6H11N3O/c1-2-10-6(7)5-3-4-8-9-5/h3-5,7-9H,2H2,1H3/b7-6-
InChIKeyVCXGHIYGJLCRBN-SREVYHEPSA-N
MW141.17 g/mol
LogP-0.01
Rot. Bonds2

About ethyl 2,3-dihydro-1H-pyrazole-3-carboximidate

ethyl 2,3-dihydro-1H-pyrazole-3-carboximidate (PubChem CID 143231315) has the molecular formula C6H11N3O and a molecular weight of 141.17 g/mol. Its IUPAC name is ethyl 2,3-dihydro-1H-pyrazole-3-carboximidate.

Molecular Properties

Compound Nameethyl 2,3-dihydro-1H-pyrazole-3-carboximidate
PubChem CID143231315
Molecular FormulaC6H11N3O
Molecular Weight141.17 g/mol
Exact Mass141.09
IUPAC Nameethyl 2,3-dihydro-1H-pyrazole-3-carboximidate
SMILES[H]/N=C(\OCC)C1C=CNN1
InChIInChI=1S/C6H11N3O/c1-2-10-6(7)5-3-4-8-9-5/h3-5,7-9H,2H2,1H3/b7-6-
InChIKeyVCXGHIYGJLCRBN-SREVYHEPSA-N
XLogP-0.01
TPSA57.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
LogP ≤ 5-0.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,3-dihydro-1H-pyrazole-3-carboximidate?
The IUPAC name of ethyl 2,3-dihydro-1H-pyrazole-3-carboximidate (CID 143231315) is ethyl 2,3-dihydro-1H-pyrazole-3-carboximidate.
What is the SMILES notation for ethyl 2,3-dihydro-1H-pyrazole-3-carboximidate?
The canonical SMILES for ethyl 2,3-dihydro-1H-pyrazole-3-carboximidate is [H]/N=C(\OCC)C1C=CNN1.
What is the InChIKey of ethyl 2,3-dihydro-1H-pyrazole-3-carboximidate?
The InChIKey is VCXGHIYGJLCRBN-SREVYHEPSA-N. The full InChI is InChI=1S/C6H11N3O/c1-2-10-6(7)5-3-4-8-9-5/h3-5,7-9H,2H2,1H3/b7-6-.
What are the key properties of ethyl 2,3-dihydro-1H-pyrazole-3-carboximidate?
ethyl 2,3-dihydro-1H-pyrazole-3-carboximidate has a molecular weight of 141.17 g/mol, XLogP of -0.01, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3-dihydro-1H-pyrazole-3-carboximidate is sourced from PubChem (CID 143231315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).