ethyl 3-pyrazol-1-ylbenzenecarboximidate

C12H13N3O — CID 175336696

IUPACethyl 3-pyrazol-1-ylbenzenecarboximidate
SMILES[H]/N=C(\OCC)c1cccc(-n2cccn2)c1
InChIInChI=1S/C12H13N3O/c1-2-16-12(13)10-5-3-6-11(9-10)15-8-4-7-14-15/h3-9,13H,2H2,1H3/b13-12-
InChIKeyQDZVLMMZDUDPHS-SEYXRHQNSA-N
MW215.26 g/mol
LogP2.23
Rot. Bonds3

About ethyl 3-pyrazol-1-ylbenzenecarboximidate

ethyl 3-pyrazol-1-ylbenzenecarboximidate (PubChem CID 175336696) has the molecular formula C12H13N3O and a molecular weight of 215.26 g/mol. Its IUPAC name is ethyl 3-pyrazol-1-ylbenzenecarboximidate.

Molecular Properties

Compound Nameethyl 3-pyrazol-1-ylbenzenecarboximidate
PubChem CID175336696
Molecular FormulaC12H13N3O
Molecular Weight215.26 g/mol
Exact Mass215.11
IUPAC Nameethyl 3-pyrazol-1-ylbenzenecarboximidate
SMILES[H]/N=C(\OCC)c1cccc(-n2cccn2)c1
InChIInChI=1S/C12H13N3O/c1-2-16-12(13)10-5-3-6-11(9-10)15-8-4-7-14-15/h3-9,13H,2H2,1H3/b13-12-
InChIKeyQDZVLMMZDUDPHS-SEYXRHQNSA-N
XLogP2.23
TPSA50.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.26
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 3-pyrazol-1-ylbenzenecarboximidate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-methyl-1-(3-pyrazol-1-ylphenyl)butan-1-imine
CID 123549247
ethyl N-(3-pyrazol-1-ylphenyl)carbamate
CID 61061847
N-(diaminomethylidene)-3-pyrazol-1-ylbenzamide
CID 18945125
2-methoxy-4-pyrazol-1-ylbenzenecarboximidamide
CID 126822232
ethyl 3-amino-3-(3-pyrazol-1-ylphenyl)propanoate
CID 175563002
ethyl 2-hydroxy-3-(3-pyrazol-1-ylphenyl)propanoate
CID 137463417
ethyl (3S)-3-amino-3-(3-pyrazol-1-ylphenyl)propanoate
CID 140935403
ethyl 3-(3-pyrazol-1-ylphenyl)oxirane-2-carboxylate
CID 137462677
ethyl 3-(2-bromoacetyl)benzenecarboximidate
CID 13318672
2-[(3-pyrazol-1-ylphenyl)methyl]guanidine
CID 111425032
ethyl 4-[4-(C-ethoxycarbonimidoyl)phenyl]benzenecarboximidate;methane
CID 159044199
(3-pyrazol-1-ylphenyl)methanamine;hydrochloride
CID 52988138

Frequently Asked Questions

What is the IUPAC name of ethyl 3-pyrazol-1-ylbenzenecarboximidate?
The IUPAC name of ethyl 3-pyrazol-1-ylbenzenecarboximidate (CID 175336696) is ethyl 3-pyrazol-1-ylbenzenecarboximidate.
What is the SMILES notation for ethyl 3-pyrazol-1-ylbenzenecarboximidate?
The canonical SMILES for ethyl 3-pyrazol-1-ylbenzenecarboximidate is [H]/N=C(\OCC)c1cccc(-n2cccn2)c1.
What is the InChIKey of ethyl 3-pyrazol-1-ylbenzenecarboximidate?
The InChIKey is QDZVLMMZDUDPHS-SEYXRHQNSA-N. The full InChI is InChI=1S/C12H13N3O/c1-2-16-12(13)10-5-3-6-11(9-10)15-8-4-7-14-15/h3-9,13H,2H2,1H3/b13-12-.
What are the key properties of ethyl 3-pyrazol-1-ylbenzenecarboximidate?
ethyl 3-pyrazol-1-ylbenzenecarboximidate has a molecular weight of 215.26 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-pyrazol-1-ylbenzenecarboximidate is sourced from PubChem (CID 175336696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).