(4-chlorophenyl)methyl 5-(2-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate

C22H15ClF3N3O3 — CID 20894848

IUPAC(4-chlorophenyl)methyl 5-(2-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCOc1ccccc1-c1cc(C(F)(F)F)n2ncc(C(=O)OCc3ccc(Cl)cc3)c2n1
InChIInChI=1S/C22H15ClF3N3O3/c1-31-18-5-3-2-4-15(18)17-10-19(22(24,25)26)29-20(28-17)16(11-27-29)21(30)32-12-13-6-8-14(23)9-7-13/h2-11H,12H2,1H3
InChIKeyKAWRCMQDKVDMOU-UHFFFAOYSA-N
MW461.83 g/mol
LogP5.43
Rot. Bonds5

About (4-chlorophenyl)methyl 5-(2-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate

(4-chlorophenyl)methyl 5-(2-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 20894848) has the molecular formula C22H15ClF3N3O3 and a molecular weight of 461.83 g/mol. Its IUPAC name is (4-chlorophenyl)methyl 5-(2-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Name(4-chlorophenyl)methyl 5-(2-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID20894848
Molecular FormulaC22H15ClF3N3O3
Molecular Weight461.83 g/mol
Exact Mass461.08
IUPAC Name(4-chlorophenyl)methyl 5-(2-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCOc1ccccc1-c1cc(C(F)(F)F)n2ncc(C(=O)OCc3ccc(Cl)cc3)c2n1
InChIInChI=1S/C22H15ClF3N3O3/c1-31-18-5-3-2-4-15(18)17-10-19(22(24,25)26)29-20(28-17)16(11-27-29)21(30)32-12-13-6-8-14(23)9-7-13/h2-11H,12H2,1H3
InChIKeyKAWRCMQDKVDMOU-UHFFFAOYSA-N
XLogP5.43
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.83
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methyl 5-(2-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of (4-chlorophenyl)methyl 5-(2-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 20894848) is (4-chlorophenyl)methyl 5-(2-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for (4-chlorophenyl)methyl 5-(2-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for (4-chlorophenyl)methyl 5-(2-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate is COc1ccccc1-c1cc(C(F)(F)F)n2ncc(C(=O)OCc3ccc(Cl)cc3)c2n1.
What is the InChIKey of (4-chlorophenyl)methyl 5-(2-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is KAWRCMQDKVDMOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF3N3O3/c1-31-18-5-3-2-4-15(18)17-10-19(22(24,25)26)29-20(28-17)16(11-27-29)21(30)32-12-13-6-8-14(23)9-7-13/h2-11H,12H2,1H3.
What are the key properties of (4-chlorophenyl)methyl 5-(2-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
(4-chlorophenyl)methyl 5-(2-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 461.83 g/mol, XLogP of 5.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl 5-(2-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 20894848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).