3-(furan-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide

C20H22N5O5+ — CID 6961782

IUPAC3-(furan-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide
SMILESO=C(NCC[NH+]1CCOCC1)c1cc(-c2ccco2)nn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H21N5O5/c26-20(21-6-7-23-8-11-29-12-9-23)18-14-17(19-5-2-10-30-19)22-24(18)15-3-1-4-16(13-15)25(27)28/h1-5,10,13-14H,6-9,11-12H2,(H,21,26)/p+1
InChIKeyRFDAJQLESBXXGZ-UHFFFAOYSA-O
MW412.43 g/mol
LogP0.69
Rot. Bonds7

About 3-(furan-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide

3-(furan-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide (PubChem CID 6961782) has the molecular formula C20H22N5O5+ and a molecular weight of 412.43 g/mol. Its IUPAC name is 3-(furan-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(furan-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide
PubChem CID6961782
Molecular FormulaC20H22N5O5+
Molecular Weight412.43 g/mol
Exact Mass412.16
IUPAC Name3-(furan-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide
SMILESO=C(NCC[NH+]1CCOCC1)c1cc(-c2ccco2)nn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H21N5O5/c26-20(21-6-7-23-8-11-29-12-9-23)18-14-17(19-5-2-10-30-19)22-24(18)15-3-1-4-16(13-15)25(27)28/h1-5,10,13-14H,6-9,11-12H2,(H,21,26)/p+1
InChIKeyRFDAJQLESBXXGZ-UHFFFAOYSA-O
XLogP0.69
TPSA116.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.43
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(furan-2-yl)-1-(3-methylphenyl)-N-(2-piperidin-1-ium-1-ylethyl)pyrazole-5-carboxamide
CID 7413877
3-(furan-2-yl)-1-(3-nitrophenyl)-N-(2-pyridin-2-ylethyl)pyrazole-5-carboxamide
CID 5041268
N-cyclohexyl-3-(furan-2-yl)-1-(3-nitrophenyl)pyrazole-5-carboxamide
CID 1053894
[3-(furan-2-yl)-1-(3-nitrophenyl)pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 4266210
1-(3-chlorophenyl)-3-(furan-2-yl)-N-(2-pyrrolidin-1-ylethyl)pyrazole-5-carboxamide
CID 1053514
3-(furan-2-yl)-1-(3-methylphenyl)-N-(2-pyrrolidin-1-ylethyl)pyrazole-5-carboxamide
CID 1053861
1-(4-fluorophenyl)-3-(furan-2-yl)-N-(2-morpholin-4-ylethyl)pyrazole-5-carboxamide
CID 42762271
3-(furan-2-yl)-1-(3-methylphenyl)-N-propylpyrazole-5-carboxamide
CID 3661667
N-benzyl-3-(furan-2-yl)-1-(3-nitrophenyl)-N-(2-phenylethyl)pyrazole-5-carboxamide
CID 1053910
N-butyl-3-(furan-2-yl)-1-(3-methylphenyl)pyrazole-5-carboxamide
CID 3946312
3-(furan-2-yl)-N-(2-methoxyethyl)-1-(3-methylphenyl)pyrazole-5-carboxamide
CID 42762387
3-(2-fluorophenyl)-1-(3-nitrophenyl)-N-(2-pyrrolidin-1-ylethyl)pyrazole-5-carboxamide
CID 4310575

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide?
The IUPAC name of 3-(furan-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide (CID 6961782) is 3-(furan-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide.
What is the SMILES notation for 3-(furan-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide?
The canonical SMILES for 3-(furan-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide is O=C(NCC[NH+]1CCOCC1)c1cc(-c2ccco2)nn1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-(furan-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide?
The InChIKey is RFDAJQLESBXXGZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H21N5O5/c26-20(21-6-7-23-8-11-29-12-9-23)18-14-17(19-5-2-10-30-19)22-24(18)15-3-1-4-16(13-15)25(27)28/h1-5,10,13-14H,6-9,11-12H2,(H,21,26)/p+1.
What are the key properties of 3-(furan-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide?
3-(furan-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide has a molecular weight of 412.43 g/mol, XLogP of 0.69, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide is sourced from PubChem (CID 6961782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).