ethyl 1-(4-methoxyphenyl)-3-(4-phenyltriazol-1-yl)pyrazole-4-carboxylate

C21H19N5O3 — CID 171383554

IUPACethyl 1-(4-methoxyphenyl)-3-(4-phenyltriazol-1-yl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(OC)cc2)nc1-n1cc(-c2ccccc2)nn1
InChIInChI=1S/C21H19N5O3/c1-3-29-21(27)18-13-25(16-9-11-17(28-2)12-10-16)23-20(18)26-14-19(22-24-26)15-7-5-4-6-8-15/h4-14H,3H2,1-2H3
InChIKeyUEMJXDBBUGZBJY-UHFFFAOYSA-N
MW389.42 g/mol
LogP3.31
Rot. Bonds6

About ethyl 1-(4-methoxyphenyl)-3-(4-phenyltriazol-1-yl)pyrazole-4-carboxylate

ethyl 1-(4-methoxyphenyl)-3-(4-phenyltriazol-1-yl)pyrazole-4-carboxylate (PubChem CID 171383554) has the molecular formula C21H19N5O3 and a molecular weight of 389.42 g/mol. Its IUPAC name is ethyl 1-(4-methoxyphenyl)-3-(4-phenyltriazol-1-yl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-methoxyphenyl)-3-(4-phenyltriazol-1-yl)pyrazole-4-carboxylate
PubChem CID171383554
Molecular FormulaC21H19N5O3
Molecular Weight389.42 g/mol
Exact Mass389.15
IUPAC Nameethyl 1-(4-methoxyphenyl)-3-(4-phenyltriazol-1-yl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(OC)cc2)nc1-n1cc(-c2ccccc2)nn1
InChIInChI=1S/C21H19N5O3/c1-3-29-21(27)18-13-25(16-9-11-17(28-2)12-10-16)23-20(18)26-14-19(22-24-26)15-7-5-4-6-8-15/h4-14H,3H2,1-2H3
InChIKeyUEMJXDBBUGZBJY-UHFFFAOYSA-N
XLogP3.31
TPSA84.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 1-benzyl-3-(4-phenyltriazol-1-yl)pyrazole-4-carboxylate
CID 170459276
ethyl 3-bromo-1-(4-methoxyphenyl)pyrazole-4-carboxylate
CID 138506113
4-(4-methoxyphenyl)-1-(4-methylphenyl)triazole
CID 141476610
ethyl 7-methoxy-2-oxo-6-(4-phenyltriazol-1-yl)chromene-3-carboxylate
CID 168897788
ethyl 3-bromo-1-phenylpyrazole-4-carboxylate
CID 121014552
ethyl 3-methoxy-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate
CID 66777939
ethyl 4-[[3-(4-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoate
CID 1340433
ethyl 3-(4-methoxyphenyl)-5-methyl-2-phenylimidazole-4-carboxylate
CID 132502510
ethyl 2-[4-(4-methoxyphenyl)triazol-1-yl]acetate
CID 135563871
4-[4-(4-methoxyphenyl)triazol-1-yl]pyridine-2,6-dicarboxylic acid
CID 89482650
3-amino-1-(4-methoxyphenyl)pyrazole-4-carboxylic acid
CID 86280199
diethyl 2-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]propanedioate
CID 2360920

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-methoxyphenyl)-3-(4-phenyltriazol-1-yl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(4-methoxyphenyl)-3-(4-phenyltriazol-1-yl)pyrazole-4-carboxylate (CID 171383554) is ethyl 1-(4-methoxyphenyl)-3-(4-phenyltriazol-1-yl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(4-methoxyphenyl)-3-(4-phenyltriazol-1-yl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(4-methoxyphenyl)-3-(4-phenyltriazol-1-yl)pyrazole-4-carboxylate is CCOC(=O)c1cn(-c2ccc(OC)cc2)nc1-n1cc(-c2ccccc2)nn1.
What is the InChIKey of ethyl 1-(4-methoxyphenyl)-3-(4-phenyltriazol-1-yl)pyrazole-4-carboxylate?
The InChIKey is UEMJXDBBUGZBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3/c1-3-29-21(27)18-13-25(16-9-11-17(28-2)12-10-16)23-20(18)26-14-19(22-24-26)15-7-5-4-6-8-15/h4-14H,3H2,1-2H3.
What are the key properties of ethyl 1-(4-methoxyphenyl)-3-(4-phenyltriazol-1-yl)pyrazole-4-carboxylate?
ethyl 1-(4-methoxyphenyl)-3-(4-phenyltriazol-1-yl)pyrazole-4-carboxylate has a molecular weight of 389.42 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-methoxyphenyl)-3-(4-phenyltriazol-1-yl)pyrazole-4-carboxylate is sourced from PubChem (CID 171383554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).