4-(1,3-diethylpyrazol-5-yl)-N-(2,3-difluoro-4,5-dimethylphenyl)-3-nitrobenzamide

C22H22F2N4O3 — CID 90366525

IUPAC4-(1,3-diethylpyrazol-5-yl)-N-(2,3-difluoro-4,5-dimethylphenyl)-3-nitrobenzamide
SMILESCCc1cc(-c2ccc(C(=O)Nc3cc(C)c(C)c(F)c3F)cc2[N+](=O)[O-])n(CC)n1
InChIInChI=1S/C22H22F2N4O3/c1-5-15-11-18(27(6-2)26-15)16-8-7-14(10-19(16)28(30)31)22(29)25-17-9-12(3)13(4)20(23)21(17)24/h7-11H,5-6H2,1-4H3,(H,25,29)
InChIKeyAOLWONQMCRYFNX-UHFFFAOYSA-N
MW428.44 g/mol
LogP5.19
Rot. Bonds6

About 4-(1,3-diethylpyrazol-5-yl)-N-(2,3-difluoro-4,5-dimethylphenyl)-3-nitrobenzamide

4-(1,3-diethylpyrazol-5-yl)-N-(2,3-difluoro-4,5-dimethylphenyl)-3-nitrobenzamide (PubChem CID 90366525) has the molecular formula C22H22F2N4O3 and a molecular weight of 428.44 g/mol. Its IUPAC name is 4-(1,3-diethylpyrazol-5-yl)-N-(2,3-difluoro-4,5-dimethylphenyl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-(1,3-diethylpyrazol-5-yl)-N-(2,3-difluoro-4,5-dimethylphenyl)-3-nitrobenzamide
PubChem CID90366525
Molecular FormulaC22H22F2N4O3
Molecular Weight428.44 g/mol
Exact Mass428.17
IUPAC Name4-(1,3-diethylpyrazol-5-yl)-N-(2,3-difluoro-4,5-dimethylphenyl)-3-nitrobenzamide
SMILESCCc1cc(-c2ccc(C(=O)Nc3cc(C)c(C)c(F)c3F)cc2[N+](=O)[O-])n(CC)n1
InChIInChI=1S/C22H22F2N4O3/c1-5-15-11-18(27(6-2)26-15)16-8-7-14(10-19(16)28(30)31)22(29)25-17-9-12(3)13(4)20(23)21(17)24/h7-11H,5-6H2,1-4H3,(H,25,29)
InChIKeyAOLWONQMCRYFNX-UHFFFAOYSA-N
XLogP5.19
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.44
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-diethylpyrazol-5-yl)-N-(2,3-difluoro-4,5-dimethylphenyl)-3-nitrobenzamide?
The IUPAC name of 4-(1,3-diethylpyrazol-5-yl)-N-(2,3-difluoro-4,5-dimethylphenyl)-3-nitrobenzamide (CID 90366525) is 4-(1,3-diethylpyrazol-5-yl)-N-(2,3-difluoro-4,5-dimethylphenyl)-3-nitrobenzamide.
What is the SMILES notation for 4-(1,3-diethylpyrazol-5-yl)-N-(2,3-difluoro-4,5-dimethylphenyl)-3-nitrobenzamide?
The canonical SMILES for 4-(1,3-diethylpyrazol-5-yl)-N-(2,3-difluoro-4,5-dimethylphenyl)-3-nitrobenzamide is CCc1cc(-c2ccc(C(=O)Nc3cc(C)c(C)c(F)c3F)cc2[N+](=O)[O-])n(CC)n1.
What is the InChIKey of 4-(1,3-diethylpyrazol-5-yl)-N-(2,3-difluoro-4,5-dimethylphenyl)-3-nitrobenzamide?
The InChIKey is AOLWONQMCRYFNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N4O3/c1-5-15-11-18(27(6-2)26-15)16-8-7-14(10-19(16)28(30)31)22(29)25-17-9-12(3)13(4)20(23)21(17)24/h7-11H,5-6H2,1-4H3,(H,25,29).
What are the key properties of 4-(1,3-diethylpyrazol-5-yl)-N-(2,3-difluoro-4,5-dimethylphenyl)-3-nitrobenzamide?
4-(1,3-diethylpyrazol-5-yl)-N-(2,3-difluoro-4,5-dimethylphenyl)-3-nitrobenzamide has a molecular weight of 428.44 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-diethylpyrazol-5-yl)-N-(2,3-difluoro-4,5-dimethylphenyl)-3-nitrobenzamide is sourced from PubChem (CID 90366525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).