7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid

C17H18F3N3O5 — CID 659497

IUPAC7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESCOc1cc(C2CC(C(F)(F)F)n3ncc(C(=O)O)c3N2)cc(OC)c1OC
InChIInChI=1S/C17H18F3N3O5/c1-26-11-4-8(5-12(27-2)14(11)28-3)10-6-13(17(18,19)20)23-15(22-10)9(7-21-23)16(24)25/h4-5,7,10,13,22H,6H2,1-3H3,(H,24,25)
InChIKeyKWYRCMJZJUBVFA-UHFFFAOYSA-N
MW401.34 g/mol
LogP3.27
Rot. Bonds5

About 7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid

7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid (PubChem CID 659497) has the molecular formula C17H18F3N3O5 and a molecular weight of 401.34 g/mol. Its IUPAC name is 7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

Molecular Properties

Compound Name7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid
PubChem CID659497
Molecular FormulaC17H18F3N3O5
Molecular Weight401.34 g/mol
Exact Mass401.12
IUPAC Name7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESCOc1cc(C2CC(C(F)(F)F)n3ncc(C(=O)O)c3N2)cc(OC)c1OC
InChIInChI=1S/C17H18F3N3O5/c1-26-11-4-8(5-12(27-2)14(11)28-3)10-6-13(17(18,19)20)23-15(22-10)9(7-21-23)16(24)25/h4-5,7,10,13,22H,6H2,1-3H3,(H,24,25)
InChIKeyKWYRCMJZJUBVFA-UHFFFAOYSA-N
XLogP3.27
TPSA94.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.34
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The IUPAC name of 7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid (CID 659497) is 7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid.
What is the SMILES notation for 7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The canonical SMILES for 7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid is COc1cc(C2CC(C(F)(F)F)n3ncc(C(=O)O)c3N2)cc(OC)c1OC.
What is the InChIKey of 7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The InChIKey is KWYRCMJZJUBVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O5/c1-26-11-4-8(5-12(27-2)14(11)28-3)10-6-13(17(18,19)20)23-15(22-10)9(7-21-23)16(24)25/h4-5,7,10,13,22H,6H2,1-3H3,(H,24,25).
What are the key properties of 7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid has a molecular weight of 401.34 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 659497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).