2-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxylic acid

C16H11F3N4O2 — CID 165389664

IUPAC2-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxylic acid
SMILESCn1cc(-c2nc(C(=O)O)cc(-c3ccc(C(F)(F)F)cc3)n2)cn1
InChIInChI=1S/C16H11F3N4O2/c1-23-8-10(7-20-23)14-21-12(6-13(22-14)15(24)25)9-2-4-11(5-3-9)16(17,18)19/h2-8H,1H3,(H,24,25)
InChIKeyVBGYZIREHIODRG-UHFFFAOYSA-N
MW348.28 g/mol
LogP3.26
Rot. Bonds3

About 2-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxylic acid

2-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxylic acid (PubChem CID 165389664) has the molecular formula C16H11F3N4O2 and a molecular weight of 348.28 g/mol. Its IUPAC name is 2-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxylic acid
PubChem CID165389664
Molecular FormulaC16H11F3N4O2
Molecular Weight348.28 g/mol
Exact Mass348.08
IUPAC Name2-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxylic acid
SMILESCn1cc(-c2nc(C(=O)O)cc(-c3ccc(C(F)(F)F)cc3)n2)cn1
InChIInChI=1S/C16H11F3N4O2/c1-23-8-10(7-20-23)14-21-12(6-13(22-14)15(24)25)9-2-4-11(5-3-9)16(17,18)19/h2-8H,1H3,(H,24,25)
InChIKeyVBGYZIREHIODRG-UHFFFAOYSA-N
XLogP3.26
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.28
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxylic acid?
The IUPAC name of 2-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxylic acid (CID 165389664) is 2-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxylic acid is Cn1cc(-c2nc(C(=O)O)cc(-c3ccc(C(F)(F)F)cc3)n2)cn1.
What is the InChIKey of 2-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxylic acid?
The InChIKey is VBGYZIREHIODRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N4O2/c1-23-8-10(7-20-23)14-21-12(6-13(22-14)15(24)25)9-2-4-11(5-3-9)16(17,18)19/h2-8H,1H3,(H,24,25).
What are the key properties of 2-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxylic acid?
2-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxylic acid has a molecular weight of 348.28 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 165389664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).