methyl 5-[(E)-2-phenylethenyl]-1H-pyrazole-3-carboxylate

C13H12N2O2 — CID 5769095

IUPACmethyl 5-[(E)-2-phenylethenyl]-1H-pyrazole-3-carboxylate
SMILESCOC(=O)C1=NNC(=C1)/C=C/C2=CC=CC=C2
InChIInChI=1S/C13H12N2O2/c1-17-13(16)12-9-11(14-15-12)8-7-10-5-3-2-4-6-10/h2-9H,1H3,(H,14,15)/b8-7+
InChIKeyMDQMOHNCBLLDIZ-BQYQJAHWSA-N
MW228.25 g/mol
LogP2.70
Rot. Bonds4

About methyl 5-[(E)-2-phenylethenyl]-1H-pyrazole-3-carboxylate

methyl 5-[(E)-2-phenylethenyl]-1H-pyrazole-3-carboxylate (PubChem CID 5769095) has the molecular formula C13H12N2O2 and a molecular weight of 228.25 g/mol. Its IUPAC name is methyl 5-[(E)-2-phenylethenyl]-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(E)-2-phenylethenyl]-1H-pyrazole-3-carboxylate
PubChem CID5769095
Molecular FormulaC13H12N2O2
Molecular Weight228.25 g/mol
Exact Mass228.09
IUPAC Namemethyl 5-[(E)-2-phenylethenyl]-1H-pyrazole-3-carboxylate
SMILESCOC(=O)C1=NNC(=C1)/C=C/C2=CC=CC=C2
InChIInChI=1S/C13H12N2O2/c1-17-13(16)12-9-11(14-15-12)8-7-10-5-3-2-4-6-10/h2-9H,1H3,(H,14,15)/b8-7+
InChIKeyMDQMOHNCBLLDIZ-BQYQJAHWSA-N
XLogP2.70
TPSA55.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity285

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Pyrazole-5-carboxylic acid, 3-phenyl-
CID 121025
5-phenethyl-1H-pyrazole-3-carboxylic Acid
CID 11830866
methyl 3-(4-methoxyphenyl)-1H-pyrazole-5-carboxylate
CID 1243311
3-benzyl-1H-pyrazole-5-carboxylic acid
CID 11041813
methyl 3-phenyl-1H-pyrazole-5-carboxylate
CID 644585
3-(4-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 818267
1H-Pyrazole-3-carboxylic acid, 5-phenyl-, ethyl ester
CID 138628
methyl 1H-indazole-3-carboxylate
CID 657476
methyl 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate
CID 2060300
Methyl 3-(naphthalen-2-yl)-1H-pyrazole-5-carboxylate
CID 2771808
methyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate
CID 3239557
Methyl 5-(2,4-dichlorophenyl)pyrazole-3-carboxylate
CID 6472157

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(E)-2-phenylethenyl]-1H-pyrazole-3-carboxylate?
The IUPAC name of methyl 5-[(E)-2-phenylethenyl]-1H-pyrazole-3-carboxylate (CID 5769095) is methyl 5-[(E)-2-phenylethenyl]-1H-pyrazole-3-carboxylate.
What is the SMILES notation for methyl 5-[(E)-2-phenylethenyl]-1H-pyrazole-3-carboxylate?
The canonical SMILES for methyl 5-[(E)-2-phenylethenyl]-1H-pyrazole-3-carboxylate is COC(=O)C1=NNC(=C1)/C=C/C2=CC=CC=C2.
What is the InChIKey of methyl 5-[(E)-2-phenylethenyl]-1H-pyrazole-3-carboxylate?
The InChIKey is MDQMOHNCBLLDIZ-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H12N2O2/c1-17-13(16)12-9-11(14-15-12)8-7-10-5-3-2-4-6-10/h2-9H,1H3,(H,14,15)/b8-7+.
What are the key properties of methyl 5-[(E)-2-phenylethenyl]-1H-pyrazole-3-carboxylate?
methyl 5-[(E)-2-phenylethenyl]-1H-pyrazole-3-carboxylate has a molecular weight of 228.25 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(E)-2-phenylethenyl]-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 5769095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).