1-[4-(3,6-dihydro-2H-pyran-4-yl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

C15H12F3N3O3 — CID 166545504

IUPAC1-[4-(3,6-dihydro-2H-pyran-4-yl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2cc(C3=CCOCC3)ccn2)c1C(F)(F)F
InChIInChI=1S/C15H12F3N3O3/c16-15(17,18)13-11(14(22)23)8-20-21(13)12-7-10(1-4-19-12)9-2-5-24-6-3-9/h1-2,4,7-8H,3,5-6H2,(H,22,23)
InChIKeyPNUYVAPKCNVCDB-UHFFFAOYSA-N
MW339.27 g/mol
LogP2.79
Rot. Bonds3

About 1-[4-(3,6-dihydro-2H-pyran-4-yl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

1-[4-(3,6-dihydro-2H-pyran-4-yl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 166545504) has the molecular formula C15H12F3N3O3 and a molecular weight of 339.27 g/mol. Its IUPAC name is 1-[4-(3,6-dihydro-2H-pyran-4-yl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-(3,6-dihydro-2H-pyran-4-yl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID166545504
Molecular FormulaC15H12F3N3O3
Molecular Weight339.27 g/mol
Exact Mass339.08
IUPAC Name1-[4-(3,6-dihydro-2H-pyran-4-yl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2cc(C3=CCOCC3)ccn2)c1C(F)(F)F
InChIInChI=1S/C15H12F3N3O3/c16-15(17,18)13-11(14(22)23)8-20-21(13)12-7-10(1-4-19-12)9-2-5-24-6-3-9/h1-2,4,7-8H,3,5-6H2,(H,22,23)
InChIKeyPNUYVAPKCNVCDB-UHFFFAOYSA-N
XLogP2.79
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.27
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,6-dihydro-2H-pyran-4-yl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[4-(3,6-dihydro-2H-pyran-4-yl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 166545504) is 1-[4-(3,6-dihydro-2H-pyran-4-yl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[4-(3,6-dihydro-2H-pyran-4-yl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[4-(3,6-dihydro-2H-pyran-4-yl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is O=C(O)c1cnn(-c2cc(C3=CCOCC3)ccn2)c1C(F)(F)F.
What is the InChIKey of 1-[4-(3,6-dihydro-2H-pyran-4-yl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is PNUYVAPKCNVCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N3O3/c16-15(17,18)13-11(14(22)23)8-20-21(13)12-7-10(1-4-19-12)9-2-5-24-6-3-9/h1-2,4,7-8H,3,5-6H2,(H,22,23).
What are the key properties of 1-[4-(3,6-dihydro-2H-pyran-4-yl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[4-(3,6-dihydro-2H-pyran-4-yl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 339.27 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,6-dihydro-2H-pyran-4-yl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 166545504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).