ethyl 1-[4-[4-(3-fluoro-4-pyridinyl)triazol-1-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate

C20H14F4N6O2 — CID 139543843

IUPACethyl 1-[4-[4-(3-fluoro-4-pyridinyl)triazol-1-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(-n3cc(-c4ccncc4F)nn3)cc2)c1C(F)(F)F
InChIInChI=1S/C20H14F4N6O2/c1-2-32-19(31)15-9-26-30(18(15)20(22,23)24)13-5-3-12(4-6-13)29-11-17(27-28-29)14-7-8-25-10-16(14)21/h3-11H,2H2,1H3
InChIKeyAARHNQUUHWVCQK-UHFFFAOYSA-N
MW446.36 g/mol
LogP3.85
Rot. Bonds5

About ethyl 1-[4-[4-(3-fluoro-4-pyridinyl)triazol-1-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate

ethyl 1-[4-[4-(3-fluoro-4-pyridinyl)triazol-1-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 139543843) has the molecular formula C20H14F4N6O2 and a molecular weight of 446.36 g/mol. Its IUPAC name is ethyl 1-[4-[4-(3-fluoro-4-pyridinyl)triazol-1-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[4-(3-fluoro-4-pyridinyl)triazol-1-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID139543843
Molecular FormulaC20H14F4N6O2
Molecular Weight446.36 g/mol
Exact Mass446.11
IUPAC Nameethyl 1-[4-[4-(3-fluoro-4-pyridinyl)triazol-1-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(-n3cc(-c4ccncc4F)nn3)cc2)c1C(F)(F)F
InChIInChI=1S/C20H14F4N6O2/c1-2-32-19(31)15-9-26-30(18(15)20(22,23)24)13-5-3-12(4-6-13)29-11-17(27-28-29)14-7-8-25-10-16(14)21/h3-11H,2H2,1H3
InChIKeyAARHNQUUHWVCQK-UHFFFAOYSA-N
XLogP3.85
TPSA87.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.36
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[4-(3-fluoro-4-pyridinyl)triazol-1-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[4-[4-(3-fluoro-4-pyridinyl)triazol-1-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate (CID 139543843) is ethyl 1-[4-[4-(3-fluoro-4-pyridinyl)triazol-1-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-[4-(3-fluoro-4-pyridinyl)triazol-1-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[4-[4-(3-fluoro-4-pyridinyl)triazol-1-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc(-n3cc(-c4ccncc4F)nn3)cc2)c1C(F)(F)F.
What is the InChIKey of ethyl 1-[4-[4-(3-fluoro-4-pyridinyl)triazol-1-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is AARHNQUUHWVCQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F4N6O2/c1-2-32-19(31)15-9-26-30(18(15)20(22,23)24)13-5-3-12(4-6-13)29-11-17(27-28-29)14-7-8-25-10-16(14)21/h3-11H,2H2,1H3.
What are the key properties of ethyl 1-[4-[4-(3-fluoro-4-pyridinyl)triazol-1-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 1-[4-[4-(3-fluoro-4-pyridinyl)triazol-1-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 446.36 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[4-(3-fluoro-4-pyridinyl)triazol-1-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 139543843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).