ethyl 1-methyl-3-phenylpyrazole-4-carboxylate

C13H14N2O2 — CID 14003898

IUPACethyl 1-methyl-3-phenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(C)nc1-c1ccccc1
InChIInChI=1S/C13H14N2O2/c1-3-17-13(16)11-9-15(2)14-12(11)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3
InChIKeyZFNKDMFAIFMIHW-UHFFFAOYSA-N
MW230.27 g/mol
LogP2.26
Rot. Bonds3

About ethyl 1-methyl-3-phenylpyrazole-4-carboxylate

ethyl 1-methyl-3-phenylpyrazole-4-carboxylate (PubChem CID 14003898) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is ethyl 1-methyl-3-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-3-phenylpyrazole-4-carboxylate
PubChem CID14003898
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Nameethyl 1-methyl-3-phenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(C)nc1-c1ccccc1
InChIInChI=1S/C13H14N2O2/c1-3-17-13(16)11-9-15(2)14-12(11)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3
InChIKeyZFNKDMFAIFMIHW-UHFFFAOYSA-N
XLogP2.26
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-benzyl-3-(4-fluorophenyl)pyrazole-4-carboxylate
CID 69209130
ethyl 2-phenylpyridine-3-carboxylate
CID 10846916
[2-(diethylamino)-2-oxoethyl] 1-benzyl-3-phenylpyrazole-4-carboxylate
CID 8536950
ethyl 3-phenyl-1,2-oxazole-4-carboxylate
CID 871048
(2-phenyl-1,3-oxazol-4-yl)methyl 1-methyl-3-pyridin-4-ylpyrazole-4-carboxylate
CID 166222394
ethyl 1-methyl-4-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]pyrazolo[3,4-b]pyridine-5-carboxylate
CID 133475737
ethyl 2-methyl-4-phenylpyrimidine-5-carboxylate
CID 14639215
ethyl 5-methyl-2-phenylpyridine-3-carboxylate
CID 11849906
ethyl 2-(4,5-diphenyltriazol-2-yl)acetate
CID 59363121
ethyl 6-chloro-2-phenylimidazo[1,2-b]pyridazine-8-carboxylate
CID 134551584
ethyl 3-acetamido-1-methylpyrazole-4-carboxylate
CID 11572025
ethene-1,1-diamine;ethyl 3-amino-1-methylpyrazole-4-carboxylate
CID 123601486

Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-3-phenylpyrazole-4-carboxylate?
The IUPAC name of ethyl 1-methyl-3-phenylpyrazole-4-carboxylate (CID 14003898) is ethyl 1-methyl-3-phenylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-methyl-3-phenylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-methyl-3-phenylpyrazole-4-carboxylate is CCOC(=O)c1cn(C)nc1-c1ccccc1.
What is the InChIKey of ethyl 1-methyl-3-phenylpyrazole-4-carboxylate?
The InChIKey is ZFNKDMFAIFMIHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-3-17-13(16)11-9-15(2)14-12(11)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3.
What are the key properties of ethyl 1-methyl-3-phenylpyrazole-4-carboxylate?
ethyl 1-methyl-3-phenylpyrazole-4-carboxylate has a molecular weight of 230.27 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-3-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 14003898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).