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

C18H16F3N3O3 — CID 1110999

IUPACpropan-2-yl 5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCOc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)OC(C)C)cc3n2)cc1
InChIInChI=1S/C18H16F3N3O3/c1-10(2)27-17(25)14-9-16-22-13(11-4-6-12(26-3)7-5-11)8-15(18(19,20)21)24(16)23-14/h4-10H,1-3H3
InChIKeyZQVGDJVPJSWVNI-UHFFFAOYSA-N
MW379.34 g/mol
LogP3.99
Rot. Bonds4

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

propan-2-yl 5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 1110999) has the molecular formula C18H16F3N3O3 and a molecular weight of 379.34 g/mol. Its IUPAC name is propan-2-yl 5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID1110999
Molecular FormulaC18H16F3N3O3
Molecular Weight379.34 g/mol
Exact Mass379.11
IUPAC Namepropan-2-yl 5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCOc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)OC(C)C)cc3n2)cc1
InChIInChI=1S/C18H16F3N3O3/c1-10(2)27-17(25)14-9-16-22-13(11-4-6-12(26-3)7-5-11)8-15(18(19,20)21)24(16)23-14/h4-10H,1-3H3
InChIKeyZQVGDJVPJSWVNI-UHFFFAOYSA-N
XLogP3.99
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.34
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of propan-2-yl 5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate (CID 1110999) is propan-2-yl 5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for propan-2-yl 5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for propan-2-yl 5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate is COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)OC(C)C)cc3n2)cc1.
What is the InChIKey of propan-2-yl 5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is ZQVGDJVPJSWVNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O3/c1-10(2)27-17(25)14-9-16-22-13(11-4-6-12(26-3)7-5-11)8-15(18(19,20)21)24(16)23-14/h4-10H,1-3H3.
What are the key properties of propan-2-yl 5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?
propan-2-yl 5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 379.34 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 1110999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).