ethyl 5-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylate

C12H14N2O2 — CID 67765909

IUPACethyl 5-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)C1=NNC(c2ccccc2)C1
InChIInChI=1S/C12H14N2O2/c1-2-16-12(15)11-8-10(13-14-11)9-6-4-3-5-7-9/h3-7,10,13H,2,8H2,1H3
InChIKeyLWLSFDSBXGYQIX-UHFFFAOYSA-N
MW218.26 g/mol
LogP1.64
Rot. Bonds3

About ethyl 5-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylate

ethyl 5-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylate (PubChem CID 67765909) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is ethyl 5-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylate
PubChem CID67765909
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Nameethyl 5-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)C1=NNC(c2ccccc2)C1
InChIInChI=1S/C12H14N2O2/c1-2-16-12(15)11-8-10(13-14-11)9-6-4-3-5-7-9/h3-7,10,13H,2,8H2,1H3
InChIKeyLWLSFDSBXGYQIX-UHFFFAOYSA-N
XLogP1.64
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylate (CID 67765909) is ethyl 5-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylate is CCOC(=O)C1=NNC(c2ccccc2)C1.
What is the InChIKey of ethyl 5-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylate?
The InChIKey is LWLSFDSBXGYQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-2-16-12(15)11-8-10(13-14-11)9-6-4-3-5-7-9/h3-7,10,13H,2,8H2,1H3.
What are the key properties of ethyl 5-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylate?
ethyl 5-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylate has a molecular weight of 218.26 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 67765909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).