ethyl 3-phenyl-3,4-dihydropyrazole-2-carboxylate

C12H14N2O2 — CID 3079077

IUPACethyl 3-phenyl-3,4-dihydropyrazole-2-carboxylate
SMILESCCOC(=O)N1N=CCC1c1ccccc1
InChIInChI=1S/C12H14N2O2/c1-2-16-12(15)14-11(8-9-13-14)10-6-4-3-5-7-10/h3-7,9,11H,2,8H2,1H3
InChIKeyPJLJTYCTXHSVAA-UHFFFAOYSA-N
MW218.26 g/mol
LogP2.58
Rot. Bonds2

About ethyl 3-phenyl-3,4-dihydropyrazole-2-carboxylate

ethyl 3-phenyl-3,4-dihydropyrazole-2-carboxylate (PubChem CID 3079077) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is ethyl 3-phenyl-3,4-dihydropyrazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-phenyl-3,4-dihydropyrazole-2-carboxylate
PubChem CID3079077
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Nameethyl 3-phenyl-3,4-dihydropyrazole-2-carboxylate
SMILESCCOC(=O)N1N=CCC1c1ccccc1
InChIInChI=1S/C12H14N2O2/c1-2-16-12(15)14-11(8-9-13-14)10-6-4-3-5-7-10/h3-7,9,11H,2,8H2,1H3
InChIKeyPJLJTYCTXHSVAA-UHFFFAOYSA-N
XLogP2.58
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-phenyl-3,4-dihydropyrazole-2-carboxylate?
The IUPAC name of ethyl 3-phenyl-3,4-dihydropyrazole-2-carboxylate (CID 3079077) is ethyl 3-phenyl-3,4-dihydropyrazole-2-carboxylate.
What is the SMILES notation for ethyl 3-phenyl-3,4-dihydropyrazole-2-carboxylate?
The canonical SMILES for ethyl 3-phenyl-3,4-dihydropyrazole-2-carboxylate is CCOC(=O)N1N=CCC1c1ccccc1.
What is the InChIKey of ethyl 3-phenyl-3,4-dihydropyrazole-2-carboxylate?
The InChIKey is PJLJTYCTXHSVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-2-16-12(15)14-11(8-9-13-14)10-6-4-3-5-7-10/h3-7,9,11H,2,8H2,1H3.
What are the key properties of ethyl 3-phenyl-3,4-dihydropyrazole-2-carboxylate?
ethyl 3-phenyl-3,4-dihydropyrazole-2-carboxylate has a molecular weight of 218.26 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-phenyl-3,4-dihydropyrazole-2-carboxylate is sourced from PubChem (CID 3079077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).