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

C14H11ClF3N3O2 — CID 135636404

IUPAC5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESO=C(O)c1cnn2c1NC(c1ccc(Cl)cc1)CC2C(F)(F)F
InChIInChI=1S/C14H11ClF3N3O2/c15-8-3-1-7(2-4-8)10-5-11(14(16,17)18)21-12(20-10)9(6-19-21)13(22)23/h1-4,6,10-11,20H,5H2,(H,22,23)
InChIKeyITJQPWGJQGPSCV-UHFFFAOYSA-N
MW345.71 g/mol
LogP3.89
Rot. Bonds2

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

5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid (PubChem CID 135636404) has the molecular formula C14H11ClF3N3O2 and a molecular weight of 345.71 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

Molecular Properties

Compound Name5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid
PubChem CID135636404
Molecular FormulaC14H11ClF3N3O2
Molecular Weight345.71 g/mol
Exact Mass345.05
IUPAC Name5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESO=C(O)c1cnn2c1NC(c1ccc(Cl)cc1)CC2C(F)(F)F
InChIInChI=1S/C14H11ClF3N3O2/c15-8-3-1-7(2-4-8)10-5-11(14(16,17)18)21-12(20-10)9(6-19-21)13(22)23/h1-4,6,10-11,20H,5H2,(H,22,23)
InChIKeyITJQPWGJQGPSCV-UHFFFAOYSA-N
XLogP3.89
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.71
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The IUPAC name of 5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid (CID 135636404) is 5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid.
What is the SMILES notation for 5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The canonical SMILES for 5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid is O=C(O)c1cnn2c1NC(c1ccc(Cl)cc1)CC2C(F)(F)F.
What is the InChIKey of 5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The InChIKey is ITJQPWGJQGPSCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF3N3O2/c15-8-3-1-7(2-4-8)10-5-11(14(16,17)18)21-12(20-10)9(6-19-21)13(22)23/h1-4,6,10-11,20H,5H2,(H,22,23).
What are the key properties of 5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid has a molecular weight of 345.71 g/mol, XLogP of 3.89, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 135636404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).