ethyl 1-[4-(1-pyridin-2-yltriazol-4-yl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate

C20H15F3N6O2 — CID 139532537

IUPACethyl 1-[4-(1-pyridin-2-yltriazol-4-yl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(-c3cn(-c4ccccn4)nn3)cc2)c1C(F)(F)F
InChIInChI=1S/C20H15F3N6O2/c1-2-31-19(30)15-11-25-29(18(15)20(21,22)23)14-8-6-13(7-9-14)16-12-28(27-26-16)17-5-3-4-10-24-17/h3-12H,2H2,1H3
InChIKeyKGAMZYBAHLXQBI-UHFFFAOYSA-N
MW428.37 g/mol
LogP3.71
Rot. Bonds5

About ethyl 1-[4-(1-pyridin-2-yltriazol-4-yl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate

ethyl 1-[4-(1-pyridin-2-yltriazol-4-yl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 139532537) has the molecular formula C20H15F3N6O2 and a molecular weight of 428.37 g/mol. Its IUPAC name is ethyl 1-[4-(1-pyridin-2-yltriazol-4-yl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-(1-pyridin-2-yltriazol-4-yl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID139532537
Molecular FormulaC20H15F3N6O2
Molecular Weight428.37 g/mol
Exact Mass428.12
IUPAC Nameethyl 1-[4-(1-pyridin-2-yltriazol-4-yl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(-c3cn(-c4ccccn4)nn3)cc2)c1C(F)(F)F
InChIInChI=1S/C20H15F3N6O2/c1-2-31-19(30)15-11-25-29(18(15)20(21,22)23)14-8-6-13(7-9-14)16-12-28(27-26-16)17-5-3-4-10-24-17/h3-12H,2H2,1H3
InChIKeyKGAMZYBAHLXQBI-UHFFFAOYSA-N
XLogP3.71
TPSA87.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.37
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-(1-pyridin-2-yltriazol-4-yl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[4-(1-pyridin-2-yltriazol-4-yl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate (CID 139532537) is ethyl 1-[4-(1-pyridin-2-yltriazol-4-yl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-(1-pyridin-2-yltriazol-4-yl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[4-(1-pyridin-2-yltriazol-4-yl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc(-c3cn(-c4ccccn4)nn3)cc2)c1C(F)(F)F.
What is the InChIKey of ethyl 1-[4-(1-pyridin-2-yltriazol-4-yl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is KGAMZYBAHLXQBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N6O2/c1-2-31-19(30)15-11-25-29(18(15)20(21,22)23)14-8-6-13(7-9-14)16-12-28(27-26-16)17-5-3-4-10-24-17/h3-12H,2H2,1H3.
What are the key properties of ethyl 1-[4-(1-pyridin-2-yltriazol-4-yl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 1-[4-(1-pyridin-2-yltriazol-4-yl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 428.37 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-(1-pyridin-2-yltriazol-4-yl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 139532537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).