ethyl 1-methyl-3-phenylpyrazole-5-carboxylate;ethyl 1-methyl-5-phenylpyrazole-3-carboxylate;ethyl 3-phenyl-1H-pyrazole-5-carboxylate

C38H40N6O6 — CID 159559026

IUPACethyl 1-methyl-3-phenylpyrazole-5-carboxylate;ethyl 1-methyl-5-phenylpyrazole-3-carboxylate;ethyl 3-phenyl-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)n(C)n1.CCOC(=O)c1cc(-c2ccccc2)n[nH]1.CCOC(=O)c1cc(-c2ccccc2)nn1C
InChIInChI=1S/2C13H14N2O2.C12H12N2O2/c1-3-17-13(16)11-9-12(15(2)14-11)10-7-5-4-6-8-10;1-3-17-13(16)12-9-11(14-15(12)2)10-7-5-4-6-8-10;1-2-16-12(15)11-8-10(13-14-11)9-6-4-3-5-7-9/h2*4-9H,3H2,1-2H3;3-8H,2H2,1H3,(H,13,14)
InChIKeyMGJCZPTVLPRMOT-UHFFFAOYSA-N
MW676.77 g/mol
LogP6.78
Rot. Bonds9

About ethyl 1-methyl-3-phenylpyrazole-5-carboxylate;ethyl 1-methyl-5-phenylpyrazole-3-carboxylate;ethyl 3-phenyl-1H-pyrazole-5-carboxylate

ethyl 1-methyl-3-phenylpyrazole-5-carboxylate;ethyl 1-methyl-5-phenylpyrazole-3-carboxylate;ethyl 3-phenyl-1H-pyrazole-5-carboxylate (PubChem CID 159559026) has the molecular formula C38H40N6O6 and a molecular weight of 676.77 g/mol. Its IUPAC name is ethyl 1-methyl-3-phenylpyrazole-5-carboxylate;ethyl 1-methyl-5-phenylpyrazole-3-carboxylate;ethyl 3-phenyl-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-3-phenylpyrazole-5-carboxylate;ethyl 1-methyl-5-phenylpyrazole-3-carboxylate;ethyl 3-phenyl-1H-pyrazole-5-carboxylate
PubChem CID159559026
Molecular FormulaC38H40N6O6
Molecular Weight676.77 g/mol
Exact Mass676.30
IUPAC Nameethyl 1-methyl-3-phenylpyrazole-5-carboxylate;ethyl 1-methyl-5-phenylpyrazole-3-carboxylate;ethyl 3-phenyl-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)n(C)n1.CCOC(=O)c1cc(-c2ccccc2)n[nH]1.CCOC(=O)c1cc(-c2ccccc2)nn1C
InChIInChI=1S/2C13H14N2O2.C12H12N2O2/c1-3-17-13(16)11-9-12(15(2)14-11)10-7-5-4-6-8-10;1-3-17-13(16)12-9-11(14-15(12)2)10-7-5-4-6-8-10;1-2-16-12(15)11-8-10(13-14-11)9-6-4-3-5-7-9/h2*4-9H,3H2,1-2H3;3-8H,2H2,1H3,(H,13,14)
InChIKeyMGJCZPTVLPRMOT-UHFFFAOYSA-N
XLogP6.78
TPSA143.22 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500676.77
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

Ethyl 3-phenyl-1-(phenylmethyl)-1H-pyrazole-5-carboxylate
CID 3403603
Ethyl 1-methyl-3-phenyl-1H-pyrazole-5-carboxylate
CID 4166529
ethyl 1-benzyl-3-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylate
CID 14971690
Ethyl 1-benzyl-3-p-tolyl-1H-pyrazole-5-carboxylate
CID 15990984
methyl 3',5'-dimethyl-1'-phenyl-1H,1'H-3,4'-bipyrazole-5-carboxylate
CID 1263758
ethyl 1-[(2E)-2-hydroxyimino-2-phenylethyl]-3-phenylpyrazole-5-carboxylate
CID 49862764
Ethyl 1-(2-oxo-2-phenylethyl)-3-phenyl-1H-pyrazole-5-carboxylate
CID 4381557
ethyl 3-butyl-1-(2-phenylethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylate
CID 14971691
ethyl 3-[4-phenyl-1-(4-phenylbutyl)pyrrol-3-yl]-1H-pyrazole-5-carboxylate
CID 156019203
Ethyl 1-(4-fluorobenzyl)-3-phenyl-1H-pyrazole-5-carboxylate
CID 5203865
Ethyl 1-benzyl-3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate
CID 82634786
Ethyl 5-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]-1-(3-methylphenyl)pyrazole-3-carboxylate
CID 46094164

Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-3-phenylpyrazole-5-carboxylate;ethyl 1-methyl-5-phenylpyrazole-3-carboxylate;ethyl 3-phenyl-1H-pyrazole-5-carboxylate?
The IUPAC name of ethyl 1-methyl-3-phenylpyrazole-5-carboxylate;ethyl 1-methyl-5-phenylpyrazole-3-carboxylate;ethyl 3-phenyl-1H-pyrazole-5-carboxylate (CID 159559026) is ethyl 1-methyl-3-phenylpyrazole-5-carboxylate;ethyl 1-methyl-5-phenylpyrazole-3-carboxylate;ethyl 3-phenyl-1H-pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-methyl-3-phenylpyrazole-5-carboxylate;ethyl 1-methyl-5-phenylpyrazole-3-carboxylate;ethyl 3-phenyl-1H-pyrazole-5-carboxylate?
The canonical SMILES for ethyl 1-methyl-3-phenylpyrazole-5-carboxylate;ethyl 1-methyl-5-phenylpyrazole-3-carboxylate;ethyl 3-phenyl-1H-pyrazole-5-carboxylate is CCOC(=O)c1cc(-c2ccccc2)n(C)n1.CCOC(=O)c1cc(-c2ccccc2)n[nH]1.CCOC(=O)c1cc(-c2ccccc2)nn1C.
What is the InChIKey of ethyl 1-methyl-3-phenylpyrazole-5-carboxylate;ethyl 1-methyl-5-phenylpyrazole-3-carboxylate;ethyl 3-phenyl-1H-pyrazole-5-carboxylate?
The InChIKey is MGJCZPTVLPRMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H14N2O2.C12H12N2O2/c1-3-17-13(16)11-9-12(15(2)14-11)10-7-5-4-6-8-10;1-3-17-13(16)12-9-11(14-15(12)2)10-7-5-4-6-8-10;1-2-16-12(15)11-8-10(13-14-11)9-6-4-3-5-7-9/h2*4-9H,3H2,1-2H3;3-8H,2H2,1H3,(H,13,14).
What are the key properties of ethyl 1-methyl-3-phenylpyrazole-5-carboxylate;ethyl 1-methyl-5-phenylpyrazole-3-carboxylate;ethyl 3-phenyl-1H-pyrazole-5-carboxylate?
ethyl 1-methyl-3-phenylpyrazole-5-carboxylate;ethyl 1-methyl-5-phenylpyrazole-3-carboxylate;ethyl 3-phenyl-1H-pyrazole-5-carboxylate has a molecular weight of 676.77 g/mol, XLogP of 6.78, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-3-phenylpyrazole-5-carboxylate;ethyl 1-methyl-5-phenylpyrazole-3-carboxylate;ethyl 3-phenyl-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 159559026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).