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

C21H21Cl2F3N5O2+ — CID 2290047

IUPAC5-(3,4-dichlorophenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(NCCC[NH+]1CCOCC1)c1cc2nc(-c3ccc(Cl)c(Cl)c3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C21H20Cl2F3N5O2/c22-14-3-2-13(10-15(14)23)16-11-18(21(24,25)26)31-19(28-16)12-17(29-31)20(32)27-4-1-5-30-6-8-33-9-7-30/h2-3,10-12H,1,4-9H2,(H,27,32)/p+1
InChIKeyXBYZCZIFEZTHAF-UHFFFAOYSA-O
MW503.33 g/mol
LogP2.76
Rot. Bonds6

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

5-(3,4-dichlorophenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 2290047) has the molecular formula C21H21Cl2F3N5O2+ and a molecular weight of 503.33 g/mol. Its IUPAC name is 5-(3,4-dichlorophenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name5-(3,4-dichlorophenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID2290047
Molecular FormulaC21H21Cl2F3N5O2+
Molecular Weight503.33 g/mol
Exact Mass502.10
IUPAC Name5-(3,4-dichlorophenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(NCCC[NH+]1CCOCC1)c1cc2nc(-c3ccc(Cl)c(Cl)c3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C21H20Cl2F3N5O2/c22-14-3-2-13(10-15(14)23)16-11-18(21(24,25)26)31-19(28-16)12-17(29-31)20(32)27-4-1-5-30-6-8-33-9-7-30/h2-3,10-12H,1,4-9H2,(H,27,32)/p+1
InChIKeyXBYZCZIFEZTHAF-UHFFFAOYSA-O
XLogP2.76
TPSA72.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.33
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dichlorophenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 5-(3,4-dichlorophenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 2290047) is 5-(3,4-dichlorophenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 5-(3,4-dichlorophenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 5-(3,4-dichlorophenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is O=C(NCCC[NH+]1CCOCC1)c1cc2nc(-c3ccc(Cl)c(Cl)c3)cc(C(F)(F)F)n2n1.
What is the InChIKey of 5-(3,4-dichlorophenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is XBYZCZIFEZTHAF-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H20Cl2F3N5O2/c22-14-3-2-13(10-15(14)23)16-11-18(21(24,25)26)31-19(28-16)12-17(29-31)20(32)27-4-1-5-30-6-8-33-9-7-30/h2-3,10-12H,1,4-9H2,(H,27,32)/p+1.
What are the key properties of 5-(3,4-dichlorophenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
5-(3,4-dichlorophenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 503.33 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dichlorophenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 2290047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).