N-(6-acetyl-1,3-benzodioxol-5-yl)-5-propan-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

C20H17F3N4O4 — CID 648987

IUPACN-(6-acetyl-1,3-benzodioxol-5-yl)-5-propan-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCC(=O)c1cc2c(cc1NC(=O)c1cc3nc(C(C)C)cc(C(F)(F)F)n3n1)OCO2
InChIInChI=1S/C20H17F3N4O4/c1-9(2)12-6-17(20(21,22)23)27-18(24-12)7-14(26-27)19(29)25-13-5-16-15(30-8-31-16)4-11(13)10(3)28/h4-7,9H,8H2,1-3H3,(H,25,29)
InChIKeyCTBNHEFPSBYPOS-UHFFFAOYSA-N
MW434.37 g/mol
LogP4.06
Rot. Bonds4

About N-(6-acetyl-1,3-benzodioxol-5-yl)-5-propan-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

N-(6-acetyl-1,3-benzodioxol-5-yl)-5-propan-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 648987) has the molecular formula C20H17F3N4O4 and a molecular weight of 434.37 g/mol. Its IUPAC name is N-(6-acetyl-1,3-benzodioxol-5-yl)-5-propan-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-(6-acetyl-1,3-benzodioxol-5-yl)-5-propan-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID648987
Molecular FormulaC20H17F3N4O4
Molecular Weight434.37 g/mol
Exact Mass434.12
IUPAC NameN-(6-acetyl-1,3-benzodioxol-5-yl)-5-propan-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCC(=O)c1cc2c(cc1NC(=O)c1cc3nc(C(C)C)cc(C(F)(F)F)n3n1)OCO2
InChIInChI=1S/C20H17F3N4O4/c1-9(2)12-6-17(20(21,22)23)27-18(24-12)7-14(26-27)19(29)25-13-5-16-15(30-8-31-16)4-11(13)10(3)28/h4-7,9H,8H2,1-3H3,(H,25,29)
InChIKeyCTBNHEFPSBYPOS-UHFFFAOYSA-N
XLogP4.06
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.37
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-5-propan-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-5-propan-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 648987) is N-(6-acetyl-1,3-benzodioxol-5-yl)-5-propan-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-(6-acetyl-1,3-benzodioxol-5-yl)-5-propan-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-(6-acetyl-1,3-benzodioxol-5-yl)-5-propan-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is CC(=O)c1cc2c(cc1NC(=O)c1cc3nc(C(C)C)cc(C(F)(F)F)n3n1)OCO2.
What is the InChIKey of N-(6-acetyl-1,3-benzodioxol-5-yl)-5-propan-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is CTBNHEFPSBYPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O4/c1-9(2)12-6-17(20(21,22)23)27-18(24-12)7-14(26-27)19(29)25-13-5-16-15(30-8-31-16)4-11(13)10(3)28/h4-7,9H,8H2,1-3H3,(H,25,29).
What are the key properties of N-(6-acetyl-1,3-benzodioxol-5-yl)-5-propan-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
N-(6-acetyl-1,3-benzodioxol-5-yl)-5-propan-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 434.37 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-acetyl-1,3-benzodioxol-5-yl)-5-propan-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 648987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).