5-(1,3-benzodioxol-5-yl)-N-(2-chloro-3-pyridinyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

C20H11ClF3N5O3 — CID 1046629

IUPAC5-(1,3-benzodioxol-5-yl)-N-(2-chloro-3-pyridinyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(Nc1cccnc1Cl)c1cc2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2n1
InChIInChI=1S/C20H11ClF3N5O3/c21-18-11(2-1-5-25-18)27-19(30)13-8-17-26-12(7-16(20(22,23)24)29(17)28-13)10-3-4-14-15(6-10)32-9-31-14/h1-8H,9H2,(H,27,30)
InChIKeyBATUDIHYQZSKGC-UHFFFAOYSA-N
MW461.79 g/mol
LogP4.44
Rot. Bonds3

About 5-(1,3-benzodioxol-5-yl)-N-(2-chloro-3-pyridinyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

5-(1,3-benzodioxol-5-yl)-N-(2-chloro-3-pyridinyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 1046629) has the molecular formula C20H11ClF3N5O3 and a molecular weight of 461.79 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-N-(2-chloro-3-pyridinyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-N-(2-chloro-3-pyridinyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID1046629
Molecular FormulaC20H11ClF3N5O3
Molecular Weight461.79 g/mol
Exact Mass461.05
IUPAC Name5-(1,3-benzodioxol-5-yl)-N-(2-chloro-3-pyridinyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(Nc1cccnc1Cl)c1cc2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2n1
InChIInChI=1S/C20H11ClF3N5O3/c21-18-11(2-1-5-25-18)27-19(30)13-8-17-26-12(7-16(20(22,23)24)29(17)28-13)10-3-4-14-15(6-10)32-9-31-14/h1-8H,9H2,(H,27,30)
InChIKeyBATUDIHYQZSKGC-UHFFFAOYSA-N
XLogP4.44
TPSA90.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.79
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-N-(2-chloro-3-pyridinyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-N-(2-chloro-3-pyridinyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 1046629) is 5-(1,3-benzodioxol-5-yl)-N-(2-chloro-3-pyridinyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-N-(2-chloro-3-pyridinyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-N-(2-chloro-3-pyridinyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is O=C(Nc1cccnc1Cl)c1cc2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2n1.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-N-(2-chloro-3-pyridinyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is BATUDIHYQZSKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11ClF3N5O3/c21-18-11(2-1-5-25-18)27-19(30)13-8-17-26-12(7-16(20(22,23)24)29(17)28-13)10-3-4-14-15(6-10)32-9-31-14/h1-8H,9H2,(H,27,30).
What are the key properties of 5-(1,3-benzodioxol-5-yl)-N-(2-chloro-3-pyridinyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
5-(1,3-benzodioxol-5-yl)-N-(2-chloro-3-pyridinyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 461.79 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-N-(2-chloro-3-pyridinyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 1046629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).