ethyl 4-(4-cyano-3,5-dimethylphenoxy)-3-cyclopropyl-1-methylpyrazole-5-carboxylate

C19H21N3O3 — CID 69174067

IUPACethyl 4-(4-cyano-3,5-dimethylphenoxy)-3-cyclopropyl-1-methylpyrazole-5-carboxylate
SMILESCCOC(=O)c1c(Oc2cc(C)c(C#N)c(C)c2)c(C2CC2)nn1C
InChIInChI=1S/C19H21N3O3/c1-5-24-19(23)17-18(16(13-6-7-13)21-22(17)4)25-14-8-11(2)15(10-20)12(3)9-14/h8-9,13H,5-7H2,1-4H3
InChIKeyYZJUMPCKHIPXNT-UHFFFAOYSA-N
MW339.40 g/mol
LogP3.76
Rot. Bonds5

About ethyl 4-(4-cyano-3,5-dimethylphenoxy)-3-cyclopropyl-1-methylpyrazole-5-carboxylate

ethyl 4-(4-cyano-3,5-dimethylphenoxy)-3-cyclopropyl-1-methylpyrazole-5-carboxylate (PubChem CID 69174067) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is ethyl 4-(4-cyano-3,5-dimethylphenoxy)-3-cyclopropyl-1-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-cyano-3,5-dimethylphenoxy)-3-cyclopropyl-1-methylpyrazole-5-carboxylate
PubChem CID69174067
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Nameethyl 4-(4-cyano-3,5-dimethylphenoxy)-3-cyclopropyl-1-methylpyrazole-5-carboxylate
SMILESCCOC(=O)c1c(Oc2cc(C)c(C#N)c(C)c2)c(C2CC2)nn1C
InChIInChI=1S/C19H21N3O3/c1-5-24-19(23)17-18(16(13-6-7-13)21-22(17)4)25-14-8-11(2)15(10-20)12(3)9-14/h8-9,13H,5-7H2,1-4H3
InChIKeyYZJUMPCKHIPXNT-UHFFFAOYSA-N
XLogP3.76
TPSA77.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-cyano-3,5-dimethylphenoxy)-3-cyclopropyl-1-methylpyrazole-5-carboxylate?
The IUPAC name of ethyl 4-(4-cyano-3,5-dimethylphenoxy)-3-cyclopropyl-1-methylpyrazole-5-carboxylate (CID 69174067) is ethyl 4-(4-cyano-3,5-dimethylphenoxy)-3-cyclopropyl-1-methylpyrazole-5-carboxylate.
What is the SMILES notation for ethyl 4-(4-cyano-3,5-dimethylphenoxy)-3-cyclopropyl-1-methylpyrazole-5-carboxylate?
The canonical SMILES for ethyl 4-(4-cyano-3,5-dimethylphenoxy)-3-cyclopropyl-1-methylpyrazole-5-carboxylate is CCOC(=O)c1c(Oc2cc(C)c(C#N)c(C)c2)c(C2CC2)nn1C.
What is the InChIKey of ethyl 4-(4-cyano-3,5-dimethylphenoxy)-3-cyclopropyl-1-methylpyrazole-5-carboxylate?
The InChIKey is YZJUMPCKHIPXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-5-24-19(23)17-18(16(13-6-7-13)21-22(17)4)25-14-8-11(2)15(10-20)12(3)9-14/h8-9,13H,5-7H2,1-4H3.
What are the key properties of ethyl 4-(4-cyano-3,5-dimethylphenoxy)-3-cyclopropyl-1-methylpyrazole-5-carboxylate?
ethyl 4-(4-cyano-3,5-dimethylphenoxy)-3-cyclopropyl-1-methylpyrazole-5-carboxylate has a molecular weight of 339.40 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-cyano-3,5-dimethylphenoxy)-3-cyclopropyl-1-methylpyrazole-5-carboxylate is sourced from PubChem (CID 69174067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).