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

C18H16F3N3O3 — CID 1140761

IUPACpropan-2-yl 5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCOc1cccc(-c2cc(C(F)(F)F)n3ncc(C(=O)OC(C)C)c3n2)c1
InChIInChI=1S/C18H16F3N3O3/c1-10(2)27-17(25)13-9-22-24-15(18(19,20)21)8-14(23-16(13)24)11-5-4-6-12(7-11)26-3/h4-10H,1-3H3
InChIKeyHTYNDEZCOSHBTK-UHFFFAOYSA-N
MW379.34 g/mol
LogP3.99
Rot. Bonds4

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

propan-2-yl 5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 1140761) has the molecular formula C18H16F3N3O3 and a molecular weight of 379.34 g/mol. Its IUPAC name is propan-2-yl 5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID1140761
Molecular FormulaC18H16F3N3O3
Molecular Weight379.34 g/mol
Exact Mass379.11
IUPAC Namepropan-2-yl 5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCOc1cccc(-c2cc(C(F)(F)F)n3ncc(C(=O)OC(C)C)c3n2)c1
InChIInChI=1S/C18H16F3N3O3/c1-10(2)27-17(25)13-9-22-24-15(18(19,20)21)8-14(23-16(13)24)11-5-4-6-12(7-11)26-3/h4-10H,1-3H3
InChIKeyHTYNDEZCOSHBTK-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-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of propan-2-yl 5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 1140761) is propan-2-yl 5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for propan-2-yl 5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for propan-2-yl 5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate is COc1cccc(-c2cc(C(F)(F)F)n3ncc(C(=O)OC(C)C)c3n2)c1.
What is the InChIKey of propan-2-yl 5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is HTYNDEZCOSHBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O3/c1-10(2)27-17(25)13-9-22-24-15(18(19,20)21)8-14(23-16(13)24)11-5-4-6-12(7-11)26-3/h4-10H,1-3H3.
What are the key properties of propan-2-yl 5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
propan-2-yl 5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-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-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 1140761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).