propan-2-yl 5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate

C18H16F3N3O2 — CID 1113897

IUPACpropan-2-yl 5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)OC(C)C)c3n2)cc1
InChIInChI=1S/C18H16F3N3O2/c1-10(2)26-17(25)13-9-22-24-15(18(19,20)21)8-14(23-16(13)24)12-6-4-11(3)5-7-12/h4-10H,1-3H3
InChIKeyOFBUEKDQCOWLCF-UHFFFAOYSA-N
MW363.34 g/mol
LogP4.29
Rot. Bonds3

About propan-2-yl 5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate

propan-2-yl 5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 1113897) has the molecular formula C18H16F3N3O2 and a molecular weight of 363.34 g/mol. Its IUPAC name is propan-2-yl 5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID1113897
Molecular FormulaC18H16F3N3O2
Molecular Weight363.34 g/mol
Exact Mass363.12
IUPAC Namepropan-2-yl 5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)OC(C)C)c3n2)cc1
InChIInChI=1S/C18H16F3N3O2/c1-10(2)26-17(25)13-9-22-24-15(18(19,20)21)8-14(23-16(13)24)12-6-4-11(3)5-7-12/h4-10H,1-3H3
InChIKeyOFBUEKDQCOWLCF-UHFFFAOYSA-N
XLogP4.29
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.34
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of propan-2-yl 5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 1113897) is propan-2-yl 5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for propan-2-yl 5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for propan-2-yl 5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate is Cc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)OC(C)C)c3n2)cc1.
What is the InChIKey of propan-2-yl 5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is OFBUEKDQCOWLCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O2/c1-10(2)26-17(25)13-9-22-24-15(18(19,20)21)8-14(23-16(13)24)12-6-4-11(3)5-7-12/h4-10H,1-3H3.
What are the key properties of propan-2-yl 5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
propan-2-yl 5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 363.34 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 1113897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).