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

C21H17F3N5O2+ — CID 4102077

IUPAC5-(4-methoxyphenyl)-N-(pyridin-1-ium-3-ylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCc4ccc[nH+]c4)cc3n2)cc1
InChIInChI=1S/C21H16F3N5O2/c1-31-15-6-4-14(5-7-15)16-9-18(21(22,23)24)29-19(27-16)10-17(28-29)20(30)26-12-13-3-2-8-25-11-13/h2-11H,12H2,1H3,(H,26,30)/p+1
InChIKeyVSQRYFNZLRXSRT-UHFFFAOYSA-O
MW428.39 g/mol
LogP3.17
Rot. Bonds5

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

5-(4-methoxyphenyl)-N-(pyridin-1-ium-3-ylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 4102077) has the molecular formula C21H17F3N5O2+ and a molecular weight of 428.39 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-N-(pyridin-1-ium-3-ylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-N-(pyridin-1-ium-3-ylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID4102077
Molecular FormulaC21H17F3N5O2+
Molecular Weight428.39 g/mol
Exact Mass428.13
IUPAC Name5-(4-methoxyphenyl)-N-(pyridin-1-ium-3-ylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCc4ccc[nH+]c4)cc3n2)cc1
InChIInChI=1S/C21H16F3N5O2/c1-31-15-6-4-14(5-7-15)16-9-18(21(22,23)24)29-19(27-16)10-17(28-29)20(30)26-12-13-3-2-8-25-11-13/h2-11H,12H2,1H3,(H,26,30)/p+1
InChIKeyVSQRYFNZLRXSRT-UHFFFAOYSA-O
XLogP3.17
TPSA82.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.39
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-5-pyridin-4-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 67132884
N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19288757
N-(1-benzylpyrazol-3-yl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19286366
5-(4-methoxyphenyl)-N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19410278
N-[(4-methoxyphenyl)methyl]-7-methyl-5-phenylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3860137
N-(cyanomethyl)-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3500033
N-(3-hydroxyphenyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1100810
N-(2-chloro-3-pyridinyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1110998
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 17026464
N-[(1-ethylpyrrolidin-2-yl)methyl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 67133299
5-(4-methoxyphenyl)-N-[1-[(3-methylphenyl)methyl]pyrazol-3-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19401028
5-(4-methoxyphenyl)-N-[(3-methoxyphenyl)methyl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 50814959

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-N-(pyridin-1-ium-3-ylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 5-(4-methoxyphenyl)-N-(pyridin-1-ium-3-ylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 4102077) is 5-(4-methoxyphenyl)-N-(pyridin-1-ium-3-ylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 5-(4-methoxyphenyl)-N-(pyridin-1-ium-3-ylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 5-(4-methoxyphenyl)-N-(pyridin-1-ium-3-ylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCc4ccc[nH+]c4)cc3n2)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-N-(pyridin-1-ium-3-ylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is VSQRYFNZLRXSRT-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H16F3N5O2/c1-31-15-6-4-14(5-7-15)16-9-18(21(22,23)24)29-19(27-16)10-17(28-29)20(30)26-12-13-3-2-8-25-11-13/h2-11H,12H2,1H3,(H,26,30)/p+1.
What are the key properties of 5-(4-methoxyphenyl)-N-(pyridin-1-ium-3-ylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
5-(4-methoxyphenyl)-N-(pyridin-1-ium-3-ylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 428.39 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-N-(pyridin-1-ium-3-ylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 4102077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).