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

C19H17ClF3N3O4 — CID 1113874

IUPACpropan-2-yl 3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCOc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)OC(C)C)c(Cl)c3n2)cc1OC
InChIInChI=1S/C19H17ClF3N3O4/c1-9(2)30-18(27)16-15(20)17-24-11(8-14(19(21,22)23)26(17)25-16)10-5-6-12(28-3)13(7-10)29-4/h5-9H,1-4H3
InChIKeyWUWFRMNZPFRVIA-UHFFFAOYSA-N
MW443.81 g/mol
LogP4.65
Rot. Bonds5

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

propan-2-yl 3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 1113874) has the molecular formula C19H17ClF3N3O4 and a molecular weight of 443.81 g/mol. Its IUPAC name is propan-2-yl 3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID1113874
Molecular FormulaC19H17ClF3N3O4
Molecular Weight443.81 g/mol
Exact Mass443.09
IUPAC Namepropan-2-yl 3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCOc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)OC(C)C)c(Cl)c3n2)cc1OC
InChIInChI=1S/C19H17ClF3N3O4/c1-9(2)30-18(27)16-15(20)17-24-11(8-14(19(21,22)23)26(17)25-16)10-5-6-12(28-3)13(7-10)29-4/h5-9H,1-4H3
InChIKeyWUWFRMNZPFRVIA-UHFFFAOYSA-N
XLogP4.65
TPSA74.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.81
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of propan-2-yl 3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate (CID 1113874) is propan-2-yl 3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for propan-2-yl 3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for propan-2-yl 3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate is COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)OC(C)C)c(Cl)c3n2)cc1OC.
What is the InChIKey of propan-2-yl 3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is WUWFRMNZPFRVIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3N3O4/c1-9(2)30-18(27)16-15(20)17-24-11(8-14(19(21,22)23)26(17)25-16)10-5-6-12(28-3)13(7-10)29-4/h5-9H,1-4H3.
What are the key properties of propan-2-yl 3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?
propan-2-yl 3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 443.81 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 1113874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).