ethyl 5-phenyl-4H-pyrazole-3-carboxylate

C12H12N2O2 — CID 45069301

IUPACethyl 5-phenyl-4H-pyrazole-3-carboxylate
SMILESCCOC(=O)C1=NN=C(c2ccccc2)C1
InChIInChI=1S/C12H12N2O2/c1-2-16-12(15)11-8-10(13-14-11)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
InChIKeyYOCYRBZQMXVKIY-UHFFFAOYSA-N
MW216.24 g/mol
LogP1.80
Rot. Bonds3

About ethyl 5-phenyl-4H-pyrazole-3-carboxylate

ethyl 5-phenyl-4H-pyrazole-3-carboxylate (PubChem CID 45069301) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is ethyl 5-phenyl-4H-pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-phenyl-4H-pyrazole-3-carboxylate
PubChem CID45069301
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Nameethyl 5-phenyl-4H-pyrazole-3-carboxylate
SMILESCCOC(=O)C1=NN=C(c2ccccc2)C1
InChIInChI=1S/C12H12N2O2/c1-2-16-12(15)11-8-10(13-14-11)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
InChIKeyYOCYRBZQMXVKIY-UHFFFAOYSA-N
XLogP1.80
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-oxo-2,6-diphenyl-3H-pyridine-5-carboxylate
CID 70373640
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
butane;3-methyl-5-phenyl-4H-pyrazole
CID 91042720
ethyl 4,6-diphenyl-1,3,5-triazine-2-carboxylate
CID 555559
bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl benzoate
CID 67172925
CID 158970570
CID 158970570
ethyl 5,5-diphenyl-4H-1,2-oxazole-3-carboxylate
CID 6451155
ethyl 2-phenylcyclohexene-1-carboxylate
CID 15667923
ethene;2-ethoxycarbonylbenzoic acid
CID 159652266
ethyl 2-phenylpyridine-3-carboxylate
CID 10846916
ethyl 2-benzoylcyclopropene-1-carboxylate
CID 102131953
ethyl 4-azulen-2-ylbenzoate
CID 122206706

Frequently Asked Questions

What is the IUPAC name of ethyl 5-phenyl-4H-pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-phenyl-4H-pyrazole-3-carboxylate (CID 45069301) is ethyl 5-phenyl-4H-pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-phenyl-4H-pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-phenyl-4H-pyrazole-3-carboxylate is CCOC(=O)C1=NN=C(c2ccccc2)C1.
What is the InChIKey of ethyl 5-phenyl-4H-pyrazole-3-carboxylate?
The InChIKey is YOCYRBZQMXVKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c1-2-16-12(15)11-8-10(13-14-11)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3.
What are the key properties of ethyl 5-phenyl-4H-pyrazole-3-carboxylate?
ethyl 5-phenyl-4H-pyrazole-3-carboxylate has a molecular weight of 216.24 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-phenyl-4H-pyrazole-3-carboxylate is sourced from PubChem (CID 45069301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).