N-(3-morpholin-4-ium-4-ylpropyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

C19H21F3N5O2S+ — CID 2258968

IUPACN-(3-morpholin-4-ium-4-ylpropyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(NCCC[NH+]1CCOCC1)c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C19H20F3N5O2S/c20-19(21,22)16-11-13(15-3-1-10-30-15)24-17-12-14(25-27(16)17)18(28)23-4-2-5-26-6-8-29-9-7-26/h1,3,10-12H,2,4-9H2,(H,23,28)/p+1
InChIKeyXPWLTVBALYQINI-UHFFFAOYSA-O
MW440.47 g/mol
LogP1.51
Rot. Bonds6

About N-(3-morpholin-4-ium-4-ylpropyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

N-(3-morpholin-4-ium-4-ylpropyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 2258968) has the molecular formula C19H21F3N5O2S+ and a molecular weight of 440.47 g/mol. Its IUPAC name is N-(3-morpholin-4-ium-4-ylpropyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-(3-morpholin-4-ium-4-ylpropyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID2258968
Molecular FormulaC19H21F3N5O2S+
Molecular Weight440.47 g/mol
Exact Mass440.14
IUPAC NameN-(3-morpholin-4-ium-4-ylpropyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(NCCC[NH+]1CCOCC1)c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C19H20F3N5O2S/c20-19(21,22)16-11-13(15-3-1-10-30-15)24-17-12-14(25-27(16)17)18(28)23-4-2-5-26-6-8-29-9-7-26/h1,3,10-12H,2,4-9H2,(H,23,28)/p+1
InChIKeyXPWLTVBALYQINI-UHFFFAOYSA-O
XLogP1.51
TPSA72.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.47
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(3,4-dichlorophenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 2290047
N-(3-propan-2-yloxypropyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19453804
N-phenyl-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19453631
N'-(furan-2-carbonyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbohydrazide
CID 1043290
N-[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 17020632
N-[1-(methoxymethyl)pyrazol-4-yl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19453795
N,N-dicyclohexyl-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19575350
N-(1-methylpyrazol-3-yl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19453752
N-(2-bromo-4,6-difluorophenyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1101964
N-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 6002783
N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19453731
N-(1-ethyl-5-methylpyrazol-4-yl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19453750

Frequently Asked Questions

What is the IUPAC name of N-(3-morpholin-4-ium-4-ylpropyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-(3-morpholin-4-ium-4-ylpropyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 2258968) is N-(3-morpholin-4-ium-4-ylpropyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-(3-morpholin-4-ium-4-ylpropyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-(3-morpholin-4-ium-4-ylpropyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is O=C(NCCC[NH+]1CCOCC1)c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1.
What is the InChIKey of N-(3-morpholin-4-ium-4-ylpropyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is XPWLTVBALYQINI-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H20F3N5O2S/c20-19(21,22)16-11-13(15-3-1-10-30-15)24-17-12-14(25-27(16)17)18(28)23-4-2-5-26-6-8-29-9-7-26/h1,3,10-12H,2,4-9H2,(H,23,28)/p+1.
What are the key properties of N-(3-morpholin-4-ium-4-ylpropyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
N-(3-morpholin-4-ium-4-ylpropyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 440.47 g/mol, XLogP of 1.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-morpholin-4-ium-4-ylpropyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 2258968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).