1-[4-[1-(4-methoxyphenyl)triazol-4-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

C20H14F3N5O3 — CID 155433002

IUPAC1-[4-[1-(4-methoxyphenyl)triazol-4-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCOc1ccc(-n2cc(-c3ccc(-n4ncc(C(=O)O)c4C(F)(F)F)cc3)nn2)cc1
InChIInChI=1S/C20H14F3N5O3/c1-31-15-8-6-13(7-9-15)27-11-17(25-26-27)12-2-4-14(5-3-12)28-18(20(21,22)23)16(10-24-28)19(29)30/h2-11H,1H3,(H,29,30)
InChIKeyFEPGHPSZNPYXRO-UHFFFAOYSA-N
MW429.36 g/mol
LogP3.85
Rot. Bonds5

About 1-[4-[1-(4-methoxyphenyl)triazol-4-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

1-[4-[1-(4-methoxyphenyl)triazol-4-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 155433002) has the molecular formula C20H14F3N5O3 and a molecular weight of 429.36 g/mol. Its IUPAC name is 1-[4-[1-(4-methoxyphenyl)triazol-4-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-[1-(4-methoxyphenyl)triazol-4-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID155433002
Molecular FormulaC20H14F3N5O3
Molecular Weight429.36 g/mol
Exact Mass429.10
IUPAC Name1-[4-[1-(4-methoxyphenyl)triazol-4-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCOc1ccc(-n2cc(-c3ccc(-n4ncc(C(=O)O)c4C(F)(F)F)cc3)nn2)cc1
InChIInChI=1S/C20H14F3N5O3/c1-31-15-8-6-13(7-9-15)27-11-17(25-26-27)12-2-4-14(5-3-12)28-18(20(21,22)23)16(10-24-28)19(29)30/h2-11H,1H3,(H,29,30)
InChIKeyFEPGHPSZNPYXRO-UHFFFAOYSA-N
XLogP3.85
TPSA95.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.36
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(4-methoxyphenyl)triazol-4-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[4-[1-(4-methoxyphenyl)triazol-4-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 155433002) is 1-[4-[1-(4-methoxyphenyl)triazol-4-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[4-[1-(4-methoxyphenyl)triazol-4-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[4-[1-(4-methoxyphenyl)triazol-4-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is COc1ccc(-n2cc(-c3ccc(-n4ncc(C(=O)O)c4C(F)(F)F)cc3)nn2)cc1.
What is the InChIKey of 1-[4-[1-(4-methoxyphenyl)triazol-4-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is FEPGHPSZNPYXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N5O3/c1-31-15-8-6-13(7-9-15)27-11-17(25-26-27)12-2-4-14(5-3-12)28-18(20(21,22)23)16(10-24-28)19(29)30/h2-11H,1H3,(H,29,30).
What are the key properties of 1-[4-[1-(4-methoxyphenyl)triazol-4-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[4-[1-(4-methoxyphenyl)triazol-4-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 429.36 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(4-methoxyphenyl)triazol-4-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 155433002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).