1-[4-(1-pyridin-4-yltriazol-4-yl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

C18H11F3N6O2 — CID 155432995

IUPAC1-[4-(1-pyridin-4-yltriazol-4-yl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2ccc(-c3cn(-c4ccncc4)nn3)cc2)c1C(F)(F)F
InChIInChI=1S/C18H11F3N6O2/c19-18(20,21)16-14(17(28)29)9-23-27(16)13-3-1-11(2-4-13)15-10-26(25-24-15)12-5-7-22-8-6-12/h1-10H,(H,28,29)
InChIKeyIZIZGICIXGNKMZ-UHFFFAOYSA-N
MW400.32 g/mol
LogP3.23
Rot. Bonds4

About 1-[4-(1-pyridin-4-yltriazol-4-yl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

1-[4-(1-pyridin-4-yltriazol-4-yl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 155432995) has the molecular formula C18H11F3N6O2 and a molecular weight of 400.32 g/mol. Its IUPAC name is 1-[4-(1-pyridin-4-yltriazol-4-yl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-(1-pyridin-4-yltriazol-4-yl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID155432995
Molecular FormulaC18H11F3N6O2
Molecular Weight400.32 g/mol
Exact Mass400.09
IUPAC Name1-[4-(1-pyridin-4-yltriazol-4-yl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2ccc(-c3cn(-c4ccncc4)nn3)cc2)c1C(F)(F)F
InChIInChI=1S/C18H11F3N6O2/c19-18(20,21)16-14(17(28)29)9-23-27(16)13-3-1-11(2-4-13)15-10-26(25-24-15)12-5-7-22-8-6-12/h1-10H,(H,28,29)
InChIKeyIZIZGICIXGNKMZ-UHFFFAOYSA-N
XLogP3.23
TPSA98.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.32
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-pyridin-4-yltriazol-4-yl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[4-(1-pyridin-4-yltriazol-4-yl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 155432995) is 1-[4-(1-pyridin-4-yltriazol-4-yl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[4-(1-pyridin-4-yltriazol-4-yl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[4-(1-pyridin-4-yltriazol-4-yl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is O=C(O)c1cnn(-c2ccc(-c3cn(-c4ccncc4)nn3)cc2)c1C(F)(F)F.
What is the InChIKey of 1-[4-(1-pyridin-4-yltriazol-4-yl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is IZIZGICIXGNKMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F3N6O2/c19-18(20,21)16-14(17(28)29)9-23-27(16)13-3-1-11(2-4-13)15-10-26(25-24-15)12-5-7-22-8-6-12/h1-10H,(H,28,29).
What are the key properties of 1-[4-(1-pyridin-4-yltriazol-4-yl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[4-(1-pyridin-4-yltriazol-4-yl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 400.32 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-pyridin-4-yltriazol-4-yl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 155432995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).