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

C23H17F3N4O4 — CID 1124566

IUPAC5-(1,3-benzodioxol-5-yl)-N-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCOc1ccc(CNC(=O)c2cnn3c(C(F)(F)F)cc(-c4ccc5c(c4)OCO5)nc23)cc1
InChIInChI=1S/C23H17F3N4O4/c1-32-15-5-2-13(3-6-15)10-27-22(31)16-11-28-30-20(23(24,25)26)9-17(29-21(16)30)14-4-7-18-19(8-14)34-12-33-18/h2-9,11H,10,12H2,1H3,(H,27,31)
InChIKeySXSAEFCMOYMPHG-UHFFFAOYSA-N
MW470.41 g/mol
LogP4.08
Rot. Bonds5

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

5-(1,3-benzodioxol-5-yl)-N-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 1124566) has the molecular formula C23H17F3N4O4 and a molecular weight of 470.41 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-N-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-N-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID1124566
Molecular FormulaC23H17F3N4O4
Molecular Weight470.41 g/mol
Exact Mass470.12
IUPAC Name5-(1,3-benzodioxol-5-yl)-N-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCOc1ccc(CNC(=O)c2cnn3c(C(F)(F)F)cc(-c4ccc5c(c4)OCO5)nc23)cc1
InChIInChI=1S/C23H17F3N4O4/c1-32-15-5-2-13(3-6-15)10-27-22(31)16-11-28-30-20(23(24,25)26)9-17(29-21(16)30)14-4-7-18-19(8-14)34-12-33-18/h2-9,11H,10,12H2,1H3,(H,27,31)
InChIKeySXSAEFCMOYMPHG-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 5-(1,3-benzodioxol-5-yl)-N-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-N-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 1124566) is 5-(1,3-benzodioxol-5-yl)-N-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-N-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-N-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is COc1ccc(CNC(=O)c2cnn3c(C(F)(F)F)cc(-c4ccc5c(c4)OCO5)nc23)cc1.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-N-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is SXSAEFCMOYMPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N4O4/c1-32-15-5-2-13(3-6-15)10-27-22(31)16-11-28-30-20(23(24,25)26)9-17(29-21(16)30)14-4-7-18-19(8-14)34-12-33-18/h2-9,11H,10,12H2,1H3,(H,27,31).
What are the key properties of 5-(1,3-benzodioxol-5-yl)-N-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
5-(1,3-benzodioxol-5-yl)-N-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-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 5-(1,3-benzodioxol-5-yl)-N-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 1124566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).