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

C24H19F3N4O5 — CID 3628717

IUPACN-(1,3-benzodioxol-5-ylmethyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCc4ccc5c(c4)OCO5)cc3n2)cc1OC
InChIInChI=1S/C24H19F3N4O5/c1-33-17-6-4-14(8-19(17)34-2)15-9-21(24(25,26)27)31-22(29-15)10-16(30-31)23(32)28-11-13-3-5-18-20(7-13)36-12-35-18/h3-10H,11-12H2,1-2H3,(H,28,32)
InChIKeyYOTLNKPVXDFSOB-UHFFFAOYSA-N
MW500.43 g/mol
LogP4.09
Rot. Bonds6

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

N-(1,3-benzodioxol-5-ylmethyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 3628717) has the molecular formula C24H19F3N4O5 and a molecular weight of 500.43 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID3628717
Molecular FormulaC24H19F3N4O5
Molecular Weight500.43 g/mol
Exact Mass500.13
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCc4ccc5c(c4)OCO5)cc3n2)cc1OC
InChIInChI=1S/C24H19F3N4O5/c1-33-17-6-4-14(8-19(17)34-2)15-9-21(24(25,26)27)31-22(29-15)10-16(30-31)23(32)28-11-13-3-5-18-20(7-13)36-12-35-18/h3-10H,11-12H2,1-2H3,(H,28,32)
InChIKeyYOTLNKPVXDFSOB-UHFFFAOYSA-N
XLogP4.09
TPSA96.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.43
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 3628717) is N-(1,3-benzodioxol-5-ylmethyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCc4ccc5c(c4)OCO5)cc3n2)cc1OC.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is YOTLNKPVXDFSOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N4O5/c1-33-17-6-4-14(8-19(17)34-2)15-9-21(24(25,26)27)31-22(29-15)10-16(30-31)23(32)28-11-13-3-5-18-20(7-13)36-12-35-18/h3-10H,11-12H2,1-2H3,(H,28,32).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 500.43 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 3628717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).