N-(1,3-benzodioxol-5-ylmethyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

C23H17F3N4O4 — CID 6615945

IUPACN-(1,3-benzodioxol-5-ylmethyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCc4ccc5c(c4)OCO5)cc3n2)cc1
InChIInChI=1S/C23H17F3N4O4/c1-32-15-5-3-14(4-6-15)16-9-20(23(24,25)26)30-21(28-16)10-17(29-30)22(31)27-11-13-2-7-18-19(8-13)34-12-33-18/h2-10H,11-12H2,1H3,(H,27,31)
InChIKeyOBYYNUUGICHWRK-UHFFFAOYSA-N
MW470.41 g/mol
LogP4.08
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 6615945) has the molecular formula C23H17F3N4O4 and a molecular weight of 470.41 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID6615945
Molecular FormulaC23H17F3N4O4
Molecular Weight470.41 g/mol
Exact Mass470.12
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCc4ccc5c(c4)OCO5)cc3n2)cc1
InChIInChI=1S/C23H17F3N4O4/c1-32-15-5-3-14(4-6-15)16-9-20(23(24,25)26)30-21(28-16)10-17(29-30)22(31)27-11-13-2-7-18-19(8-13)34-12-33-18/h2-10H,11-12H2,1H3,(H,27,31)
InChIKeyOBYYNUUGICHWRK-UHFFFAOYSA-N
XLogP4.08
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.41
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 6615945) is N-(1,3-benzodioxol-5-ylmethyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCc4ccc5c(c4)OCO5)cc3n2)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is OBYYNUUGICHWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N4O4/c1-32-15-5-3-14(4-6-15)16-9-20(23(24,25)26)30-21(28-16)10-17(29-30)22(31)27-11-13-2-7-18-19(8-13)34-12-33-18/h2-10H,11-12H2,1H3,(H,27,31).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 470.41 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 6615945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).