2-[[1-(3-chlorophenyl)-3-(4-fluorophenyl)pyrazole-5-carbonyl]amino]ethyl-dimethylazanium

C20H21ClFN4O+ — CID 7231781

IUPAC2-[[1-(3-chlorophenyl)-3-(4-fluorophenyl)pyrazole-5-carbonyl]amino]ethyl-dimethylazanium
SMILESC[NH+](C)CCNC(=O)c1cc(-c2ccc(F)cc2)nn1-c1cccc(Cl)c1
InChIInChI=1S/C20H20ClFN4O/c1-25(2)11-10-23-20(27)19-13-18(14-6-8-16(22)9-7-14)24-26(19)17-5-3-4-15(21)12-17/h3-9,12-13H,10-11H2,1-2H3,(H,23,27)/p+1
InChIKeyGGLDZOGSPUBBBC-UHFFFAOYSA-O
MW387.87 g/mol
LogP2.21
Rot. Bonds6

About 2-[[1-(3-chlorophenyl)-3-(4-fluorophenyl)pyrazole-5-carbonyl]amino]ethyl-dimethylazanium

2-[[1-(3-chlorophenyl)-3-(4-fluorophenyl)pyrazole-5-carbonyl]amino]ethyl-dimethylazanium (PubChem CID 7231781) has the molecular formula C20H21ClFN4O+ and a molecular weight of 387.87 g/mol. Its IUPAC name is 2-[[1-(3-chlorophenyl)-3-(4-fluorophenyl)pyrazole-5-carbonyl]amino]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[[1-(3-chlorophenyl)-3-(4-fluorophenyl)pyrazole-5-carbonyl]amino]ethyl-dimethylazanium
PubChem CID7231781
Molecular FormulaC20H21ClFN4O+
Molecular Weight387.87 g/mol
Exact Mass387.14
IUPAC Name2-[[1-(3-chlorophenyl)-3-(4-fluorophenyl)pyrazole-5-carbonyl]amino]ethyl-dimethylazanium
SMILESC[NH+](C)CCNC(=O)c1cc(-c2ccc(F)cc2)nn1-c1cccc(Cl)c1
InChIInChI=1S/C20H20ClFN4O/c1-25(2)11-10-23-20(27)19-13-18(14-6-8-16(22)9-7-14)24-26(19)17-5-3-4-15(21)12-17/h3-9,12-13H,10-11H2,1-2H3,(H,23,27)/p+1
InChIKeyGGLDZOGSPUBBBC-UHFFFAOYSA-O
XLogP2.21
TPSA51.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.87
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-chlorophenyl)-3-(4-fluorophenyl)-N-(2-methoxyethyl)pyrazole-5-carboxamide
CID 3945294
1-(3-chlorophenyl)-N-[2-(2,4-dichlorophenyl)ethyl]-3-(4-fluorophenyl)pyrazole-5-carboxamide
CID 42660564
1-(3-chlorophenyl)-3-(4-fluorophenyl)-N-(4-phenylbutan-2-yl)pyrazole-5-carboxamide
CID 42755212
1-(3-chlorophenyl)-N-(3-methoxypropyl)-3-phenylpyrazole-5-carboxamide
CID 4561302
N-(3,3-diphenylpropyl)-3-(4-fluorophenyl)-1-(3-methylphenyl)pyrazole-5-carboxamide
CID 5199691
3-(4-fluorophenyl)-1-(3-methylphenyl)-N-(2-pyrrolidin-1-ium-1-ylethyl)pyrazole-5-carboxamide
CID 7499258
1-(3-chlorophenyl)-N-[(4-fluorophenyl)methyl]-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide
CID 3620138
N-butyl-3-(4-fluorophenyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide
CID 3911082
3-(4-fluorophenyl)-N-(2-methoxyethyl)-1-(4-methylphenyl)pyrazole-5-carboxamide
CID 4558582
N-[3-(3-chlorophenyl)prop-2-ynyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide
CID 90548545
2-[[1-(3,4-dichlorophenyl)-3-thiophen-2-ylpyrazole-5-carbonyl]amino]ethyl-dimethylazanium
CID 7201673
1-(3-chlorophenyl)-N-(2-methylpropyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide
CID 4687262

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-chlorophenyl)-3-(4-fluorophenyl)pyrazole-5-carbonyl]amino]ethyl-dimethylazanium?
The IUPAC name of 2-[[1-(3-chlorophenyl)-3-(4-fluorophenyl)pyrazole-5-carbonyl]amino]ethyl-dimethylazanium (CID 7231781) is 2-[[1-(3-chlorophenyl)-3-(4-fluorophenyl)pyrazole-5-carbonyl]amino]ethyl-dimethylazanium.
What is the SMILES notation for 2-[[1-(3-chlorophenyl)-3-(4-fluorophenyl)pyrazole-5-carbonyl]amino]ethyl-dimethylazanium?
The canonical SMILES for 2-[[1-(3-chlorophenyl)-3-(4-fluorophenyl)pyrazole-5-carbonyl]amino]ethyl-dimethylazanium is C[NH+](C)CCNC(=O)c1cc(-c2ccc(F)cc2)nn1-c1cccc(Cl)c1.
What is the InChIKey of 2-[[1-(3-chlorophenyl)-3-(4-fluorophenyl)pyrazole-5-carbonyl]amino]ethyl-dimethylazanium?
The InChIKey is GGLDZOGSPUBBBC-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H20ClFN4O/c1-25(2)11-10-23-20(27)19-13-18(14-6-8-16(22)9-7-14)24-26(19)17-5-3-4-15(21)12-17/h3-9,12-13H,10-11H2,1-2H3,(H,23,27)/p+1.
What are the key properties of 2-[[1-(3-chlorophenyl)-3-(4-fluorophenyl)pyrazole-5-carbonyl]amino]ethyl-dimethylazanium?
2-[[1-(3-chlorophenyl)-3-(4-fluorophenyl)pyrazole-5-carbonyl]amino]ethyl-dimethylazanium has a molecular weight of 387.87 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-chlorophenyl)-3-(4-fluorophenyl)pyrazole-5-carbonyl]amino]ethyl-dimethylazanium is sourced from PubChem (CID 7231781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).