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

C23H21F3N5O2+ — CID 4517790

IUPAC5-(3-methoxyphenyl)-N-methyl-N-(2-pyridin-1-ium-2-ylethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCOc1cccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N(C)CCc4cccc[nH+]4)c3n2)c1
InChIInChI=1S/C23H20F3N5O2/c1-30(11-9-16-7-3-4-10-27-16)22(32)18-14-28-31-20(23(24,25)26)13-19(29-21(18)31)15-6-5-8-17(12-15)33-2/h3-8,10,12-14H,9,11H2,1-2H3/p+1
InChIKeyDNKDAOZAOMFZKN-UHFFFAOYSA-O
MW456.45 g/mol
LogP3.55
Rot. Bonds6

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

5-(3-methoxyphenyl)-N-methyl-N-(2-pyridin-1-ium-2-ylethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 4517790) has the molecular formula C23H21F3N5O2+ and a molecular weight of 456.45 g/mol. Its IUPAC name is 5-(3-methoxyphenyl)-N-methyl-N-(2-pyridin-1-ium-2-ylethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name5-(3-methoxyphenyl)-N-methyl-N-(2-pyridin-1-ium-2-ylethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID4517790
Molecular FormulaC23H21F3N5O2+
Molecular Weight456.45 g/mol
Exact Mass456.16
IUPAC Name5-(3-methoxyphenyl)-N-methyl-N-(2-pyridin-1-ium-2-ylethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCOc1cccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N(C)CCc4cccc[nH+]4)c3n2)c1
InChIInChI=1S/C23H20F3N5O2/c1-30(11-9-16-7-3-4-10-27-16)22(32)18-14-28-31-20(23(24,25)26)13-19(29-21(18)31)15-6-5-8-17(12-15)33-2/h3-8,10,12-14H,9,11H2,1-2H3/p+1
InChIKeyDNKDAOZAOMFZKN-UHFFFAOYSA-O
XLogP3.55
TPSA73.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.45
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 6971349
[5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperidin-1-yl)methanone
CID 2031425
N-[2-(1H-indol-3-yl)ethyl]-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1140768
[4-(1-adamantyl)piperazin-1-yl]-[5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 4287965
methyl 5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 673655
N-benzyl-N-methyl-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1113908
propan-2-yl 5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 56689857
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-chloro-5-(3-methoxyphenyl)-N-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19441180
5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 650903
N-(2-cyanoethyl)-5-(furan-2-yl)-N-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 46503108
ethyl 5-(3-methoxyphenyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 131986746
[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-piperidin-1-ylmethanone
CID 1111010

Frequently Asked Questions

What is the IUPAC name of 5-(3-methoxyphenyl)-N-methyl-N-(2-pyridin-1-ium-2-ylethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 5-(3-methoxyphenyl)-N-methyl-N-(2-pyridin-1-ium-2-ylethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 4517790) is 5-(3-methoxyphenyl)-N-methyl-N-(2-pyridin-1-ium-2-ylethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 5-(3-methoxyphenyl)-N-methyl-N-(2-pyridin-1-ium-2-ylethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 5-(3-methoxyphenyl)-N-methyl-N-(2-pyridin-1-ium-2-ylethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is COc1cccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N(C)CCc4cccc[nH+]4)c3n2)c1.
What is the InChIKey of 5-(3-methoxyphenyl)-N-methyl-N-(2-pyridin-1-ium-2-ylethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is DNKDAOZAOMFZKN-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H20F3N5O2/c1-30(11-9-16-7-3-4-10-27-16)22(32)18-14-28-31-20(23(24,25)26)13-19(29-21(18)31)15-6-5-8-17(12-15)33-2/h3-8,10,12-14H,9,11H2,1-2H3/p+1.
What are the key properties of 5-(3-methoxyphenyl)-N-methyl-N-(2-pyridin-1-ium-2-ylethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
5-(3-methoxyphenyl)-N-methyl-N-(2-pyridin-1-ium-2-ylethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 456.45 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methoxyphenyl)-N-methyl-N-(2-pyridin-1-ium-2-ylethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 4517790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).