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

C22H14ClF3N4O3 — CID 1046621

IUPAC5-(1,3-benzodioxol-5-yl)-N-(3-chloro-2-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1c(Cl)cccc1NC(=O)c1cc2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2n1
InChIInChI=1S/C22H14ClF3N4O3/c1-11-13(23)3-2-4-14(11)28-21(31)16-9-20-27-15(8-19(22(24,25)26)30(20)29-16)12-5-6-17-18(7-12)33-10-32-17/h2-9H,10H2,1H3,(H,28,31)
InChIKeyIULSJUOQGXWQGG-UHFFFAOYSA-N
MW474.83 g/mol
LogP5.36
Rot. Bonds3

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

5-(1,3-benzodioxol-5-yl)-N-(3-chloro-2-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 1046621) has the molecular formula C22H14ClF3N4O3 and a molecular weight of 474.83 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-N-(3-chloro-2-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-N-(3-chloro-2-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID1046621
Molecular FormulaC22H14ClF3N4O3
Molecular Weight474.83 g/mol
Exact Mass474.07
IUPAC Name5-(1,3-benzodioxol-5-yl)-N-(3-chloro-2-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1c(Cl)cccc1NC(=O)c1cc2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2n1
InChIInChI=1S/C22H14ClF3N4O3/c1-11-13(23)3-2-4-14(11)28-21(31)16-9-20-27-15(8-19(22(24,25)26)30(20)29-16)12-5-6-17-18(7-12)33-10-32-17/h2-9H,10H2,1H3,(H,28,31)
InChIKeyIULSJUOQGXWQGG-UHFFFAOYSA-N
XLogP5.36
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.83
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-N-(3-chloro-2-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-N-(3-chloro-2-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 1046621) is 5-(1,3-benzodioxol-5-yl)-N-(3-chloro-2-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-N-(3-chloro-2-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-N-(3-chloro-2-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is Cc1c(Cl)cccc1NC(=O)c1cc2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2n1.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-N-(3-chloro-2-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is IULSJUOQGXWQGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF3N4O3/c1-11-13(23)3-2-4-14(11)28-21(31)16-9-20-27-15(8-19(22(24,25)26)30(20)29-16)12-5-6-17-18(7-12)33-10-32-17/h2-9H,10H2,1H3,(H,28,31).
What are the key properties of 5-(1,3-benzodioxol-5-yl)-N-(3-chloro-2-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
5-(1,3-benzodioxol-5-yl)-N-(3-chloro-2-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 474.83 g/mol, XLogP of 5.36, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-N-(3-chloro-2-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 1046621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).