N-(6-acetyl-1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

C24H17F3N4O4 — CID 1256736

IUPACN-(6-acetyl-1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCC(=O)c1cc2c(cc1NC(=O)c1cc3nc(-c4ccc(C)cc4)cc(C(F)(F)F)n3n1)OCO2
InChIInChI=1S/C24H17F3N4O4/c1-12-3-5-14(6-4-12)16-9-21(24(25,26)27)31-22(28-16)10-18(30-31)23(33)29-17-8-20-19(34-11-35-20)7-15(17)13(2)32/h3-10H,11H2,1-2H3,(H,29,33)
InChIKeyYBJGHOVRLGMJQE-UHFFFAOYSA-N
MW482.42 g/mol
LogP4.91
Rot. Bonds4

About N-(6-acetyl-1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

N-(6-acetyl-1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 1256736) has the molecular formula C24H17F3N4O4 and a molecular weight of 482.42 g/mol. Its IUPAC name is N-(6-acetyl-1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-(6-acetyl-1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID1256736
Molecular FormulaC24H17F3N4O4
Molecular Weight482.42 g/mol
Exact Mass482.12
IUPAC NameN-(6-acetyl-1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCC(=O)c1cc2c(cc1NC(=O)c1cc3nc(-c4ccc(C)cc4)cc(C(F)(F)F)n3n1)OCO2
InChIInChI=1S/C24H17F3N4O4/c1-12-3-5-14(6-4-12)16-9-21(24(25,26)27)31-22(28-16)10-18(30-31)23(33)29-17-8-20-19(34-11-35-20)7-15(17)13(2)32/h3-10H,11H2,1-2H3,(H,29,33)
InChIKeyYBJGHOVRLGMJQE-UHFFFAOYSA-N
XLogP4.91
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.42
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-(1,3-benzodioxol-5-yl)-N-(2,5-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 15993809
5-(1,3-benzodioxol-5-yl)-N-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 2979891
5-(4-bromophenyl)-N-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1111207
N-(1,3-benzodioxol-4-yl)-5-(4-bromophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1111187
N-(4-chloro-2,5-dimethoxyphenyl)-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1370414
N-(3-acetylphenyl)-5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1113984
N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 4150353
5-(3,4-dimethylphenyl)-N-(1,3-dimethylpyrazol-4-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19346278
5-(1,3-benzodioxol-5-yl)-N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 2237195
5-(4-bromophenyl)-N-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1220675
5-(4-fluorophenyl)-N-(2-hydroxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19451686
N-[2-(difluoromethoxy)-5-methylphenyl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 4773219

Frequently Asked Questions

What is the IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 1256736) is N-(6-acetyl-1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-(6-acetyl-1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-(6-acetyl-1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is CC(=O)c1cc2c(cc1NC(=O)c1cc3nc(-c4ccc(C)cc4)cc(C(F)(F)F)n3n1)OCO2.
What is the InChIKey of N-(6-acetyl-1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is YBJGHOVRLGMJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N4O4/c1-12-3-5-14(6-4-12)16-9-21(24(25,26)27)31-22(28-16)10-18(30-31)23(33)29-17-8-20-19(34-11-35-20)7-15(17)13(2)32/h3-10H,11H2,1-2H3,(H,29,33).
What are the key properties of N-(6-acetyl-1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
N-(6-acetyl-1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 482.42 g/mol, XLogP of 4.91, 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-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 1256736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).