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

C17H12ClF4N3O2 — CID 1113817

IUPACpropan-2-yl 3-chloro-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCC(C)OC(=O)c1nn2c(C(F)(F)F)cc(-c3ccc(F)cc3)nc2c1Cl
InChIInChI=1S/C17H12ClF4N3O2/c1-8(2)27-16(26)14-13(18)15-23-11(9-3-5-10(19)6-4-9)7-12(17(20,21)22)25(15)24-14/h3-8H,1-2H3
InChIKeyVPGIVLTTYFWZRB-UHFFFAOYSA-N
MW401.75 g/mol
LogP4.77
Rot. Bonds3

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

propan-2-yl 3-chloro-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 1113817) has the molecular formula C17H12ClF4N3O2 and a molecular weight of 401.75 g/mol. Its IUPAC name is propan-2-yl 3-chloro-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-chloro-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID1113817
Molecular FormulaC17H12ClF4N3O2
Molecular Weight401.75 g/mol
Exact Mass401.06
IUPAC Namepropan-2-yl 3-chloro-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCC(C)OC(=O)c1nn2c(C(F)(F)F)cc(-c3ccc(F)cc3)nc2c1Cl
InChIInChI=1S/C17H12ClF4N3O2/c1-8(2)27-16(26)14-13(18)15-23-11(9-3-5-10(19)6-4-9)7-12(17(20,21)22)25(15)24-14/h3-8H,1-2H3
InChIKeyVPGIVLTTYFWZRB-UHFFFAOYSA-N
XLogP4.77
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.75
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-chloro-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of propan-2-yl 3-chloro-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate (CID 1113817) is propan-2-yl 3-chloro-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for propan-2-yl 3-chloro-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for propan-2-yl 3-chloro-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate is CC(C)OC(=O)c1nn2c(C(F)(F)F)cc(-c3ccc(F)cc3)nc2c1Cl.
What is the InChIKey of propan-2-yl 3-chloro-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is VPGIVLTTYFWZRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF4N3O2/c1-8(2)27-16(26)14-13(18)15-23-11(9-3-5-10(19)6-4-9)7-12(17(20,21)22)25(15)24-14/h3-8H,1-2H3.
What are the key properties of propan-2-yl 3-chloro-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?
propan-2-yl 3-chloro-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 401.75 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-chloro-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 1113817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).