4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]benzoic acid

C22H20F3N3O4 — CID 137010341

IUPAC4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]benzoic acid
SMILESCOc1ccc(C2CC(C(F)(F)F)n3nc(-c4ccc(C(=O)O)cc4)cc3N2)cc1OC
InChIInChI=1S/C22H20F3N3O4/c1-31-17-8-7-14(9-18(17)32-2)15-10-19(22(23,24)25)28-20(26-15)11-16(27-28)12-3-5-13(6-4-12)21(29)30/h3-9,11,15,19,26H,10H2,1-2H3,(H,29,30)
InChIKeyMESKKBXCOVYHKM-UHFFFAOYSA-N
MW447.41 g/mol
LogP4.93
Rot. Bonds5

About 4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]benzoic acid

4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]benzoic acid (PubChem CID 137010341) has the molecular formula C22H20F3N3O4 and a molecular weight of 447.41 g/mol. Its IUPAC name is 4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]benzoic acid
PubChem CID137010341
Molecular FormulaC22H20F3N3O4
Molecular Weight447.41 g/mol
Exact Mass447.14
IUPAC Name4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]benzoic acid
SMILESCOc1ccc(C2CC(C(F)(F)F)n3nc(-c4ccc(C(=O)O)cc4)cc3N2)cc1OC
InChIInChI=1S/C22H20F3N3O4/c1-31-17-8-7-14(9-18(17)32-2)15-10-19(22(23,24)25)28-20(26-15)11-16(27-28)12-3-5-13(6-4-12)21(29)30/h3-9,11,15,19,26H,10H2,1-2H3,(H,29,30)
InChIKeyMESKKBXCOVYHKM-UHFFFAOYSA-N
XLogP4.93
TPSA85.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.41
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]benzoic acid?
The IUPAC name of 4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]benzoic acid (CID 137010341) is 4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]benzoic acid?
The canonical SMILES for 4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]benzoic acid is COc1ccc(C2CC(C(F)(F)F)n3nc(-c4ccc(C(=O)O)cc4)cc3N2)cc1OC.
What is the InChIKey of 4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]benzoic acid?
The InChIKey is MESKKBXCOVYHKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O4/c1-31-17-8-7-14(9-18(17)32-2)15-10-19(22(23,24)25)28-20(26-15)11-16(27-28)12-3-5-13(6-4-12)21(29)30/h3-9,11,15,19,26H,10H2,1-2H3,(H,29,30).
What are the key properties of 4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]benzoic acid?
4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]benzoic acid has a molecular weight of 447.41 g/mol, XLogP of 4.93, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]benzoic acid is sourced from PubChem (CID 137010341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).