[7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2-pyridin-1-ium-3-ylpiperidin-1-yl)methanone

C25H24F2N5O+ — CID 5045226

IUPAC[7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2-pyridin-1-ium-3-ylpiperidin-1-yl)methanone
SMILESCc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCCCC4c4ccc[nH+]c4)c3n2)cc1
InChIInChI=1S/C25H23F2N5O/c1-16-7-9-17(10-8-16)20-13-22(23(26)27)32-24(30-20)19(15-29-32)25(33)31-12-3-2-6-21(31)18-5-4-11-28-14-18/h4-5,7-11,13-15,21,23H,2-3,6,12H2,1H3/p+1
InChIKeyDJZIRNQKTPTATA-UHFFFAOYSA-O
MW448.50 g/mol
LogP4.82
Rot. Bonds4

About [7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2-pyridin-1-ium-3-ylpiperidin-1-yl)methanone

[7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2-pyridin-1-ium-3-ylpiperidin-1-yl)methanone (PubChem CID 5045226) has the molecular formula C25H24F2N5O+ and a molecular weight of 448.50 g/mol. Its IUPAC name is [7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2-pyridin-1-ium-3-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2-pyridin-1-ium-3-ylpiperidin-1-yl)methanone
PubChem CID5045226
Molecular FormulaC25H24F2N5O+
Molecular Weight448.50 g/mol
Exact Mass448.19
IUPAC Name[7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2-pyridin-1-ium-3-ylpiperidin-1-yl)methanone
SMILESCc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCCCC4c4ccc[nH+]c4)c3n2)cc1
InChIInChI=1S/C25H23F2N5O/c1-16-7-9-17(10-8-16)20-13-22(23(26)27)32-24(30-20)19(15-29-32)25(33)31-12-3-2-6-21(31)18-5-4-11-28-14-18/h4-5,7-11,13-15,21,23H,2-3,6,12H2,1H3/p+1
InChIKeyDJZIRNQKTPTATA-UHFFFAOYSA-O
XLogP4.82
TPSA64.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl]-[(2R)-2-(4-methylphenyl)pyrrolidin-1-yl]methanone
CID 51610575
[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl]-(3-methylpiperidin-1-yl)methanone
CID 3158188
[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl]-[2-(5-ethyl-3-methyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]methanone
CID 47001747
[(8aR)-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-2-yl]-[7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 2056463
[7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 1094009
[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]methanone
CID 51694738
[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[2-(1-methylpyrazol-4-yl)azepan-1-yl]methanone
CID 110223043
azepan-1-yl-[7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 4772783
[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[(3S)-3-methylpiperidin-1-yl]methanone
CID 1094047
[7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 1094006
[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 51389973
7-(difluoromethyl)-5-(4-methylphenyl)-N-[4-(piperidine-1-carbonyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 995554

Frequently Asked Questions

What is the IUPAC name of [7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2-pyridin-1-ium-3-ylpiperidin-1-yl)methanone?
The IUPAC name of [7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2-pyridin-1-ium-3-ylpiperidin-1-yl)methanone (CID 5045226) is [7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2-pyridin-1-ium-3-ylpiperidin-1-yl)methanone.
What is the SMILES notation for [7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2-pyridin-1-ium-3-ylpiperidin-1-yl)methanone?
The canonical SMILES for [7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2-pyridin-1-ium-3-ylpiperidin-1-yl)methanone is Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCCCC4c4ccc[nH+]c4)c3n2)cc1.
What is the InChIKey of [7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2-pyridin-1-ium-3-ylpiperidin-1-yl)methanone?
The InChIKey is DJZIRNQKTPTATA-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H23F2N5O/c1-16-7-9-17(10-8-16)20-13-22(23(26)27)32-24(30-20)19(15-29-32)25(33)31-12-3-2-6-21(31)18-5-4-11-28-14-18/h4-5,7-11,13-15,21,23H,2-3,6,12H2,1H3/p+1.
What are the key properties of [7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2-pyridin-1-ium-3-ylpiperidin-1-yl)methanone?
[7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2-pyridin-1-ium-3-ylpiperidin-1-yl)methanone has a molecular weight of 448.50 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2-pyridin-1-ium-3-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 5045226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).