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

C21H20F2N4O3 — CID 54596411

IUPAC4-(1,3-diethylpyrazol-5-yl)-N-(2,3-difluoro-4-methylphenyl)-3-nitrobenzamide
SMILESCCc1cc(-c2ccc(C(=O)Nc3ccc(C)c(F)c3F)cc2[N+](=O)[O-])n(CC)n1
InChIInChI=1S/C21H20F2N4O3/c1-4-14-11-17(26(5-2)25-14)15-8-7-13(10-18(15)27(29)30)21(28)24-16-9-6-12(3)19(22)20(16)23/h6-11H,4-5H2,1-3H3,(H,24,28)
InChIKeyCTLSFVWNYRFWNR-UHFFFAOYSA-N
MW414.41 g/mol
LogP4.88
Rot. Bonds6

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

4-(1,3-diethylpyrazol-5-yl)-N-(2,3-difluoro-4-methylphenyl)-3-nitrobenzamide (PubChem CID 54596411) has the molecular formula C21H20F2N4O3 and a molecular weight of 414.41 g/mol. Its IUPAC name is 4-(1,3-diethylpyrazol-5-yl)-N-(2,3-difluoro-4-methylphenyl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-(1,3-diethylpyrazol-5-yl)-N-(2,3-difluoro-4-methylphenyl)-3-nitrobenzamide
PubChem CID54596411
Molecular FormulaC21H20F2N4O3
Molecular Weight414.41 g/mol
Exact Mass414.15
IUPAC Name4-(1,3-diethylpyrazol-5-yl)-N-(2,3-difluoro-4-methylphenyl)-3-nitrobenzamide
SMILESCCc1cc(-c2ccc(C(=O)Nc3ccc(C)c(F)c3F)cc2[N+](=O)[O-])n(CC)n1
InChIInChI=1S/C21H20F2N4O3/c1-4-14-11-17(26(5-2)25-14)15-8-7-13(10-18(15)27(29)30)21(28)24-16-9-6-12(3)19(22)20(16)23/h6-11H,4-5H2,1-3H3,(H,24,28)
InChIKeyCTLSFVWNYRFWNR-UHFFFAOYSA-N
XLogP4.88
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 54.88
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-methylphenyl)-3-nitrobenzamide?
The IUPAC name of 4-(1,3-diethylpyrazol-5-yl)-N-(2,3-difluoro-4-methylphenyl)-3-nitrobenzamide (CID 54596411) is 4-(1,3-diethylpyrazol-5-yl)-N-(2,3-difluoro-4-methylphenyl)-3-nitrobenzamide.
What is the SMILES notation for 4-(1,3-diethylpyrazol-5-yl)-N-(2,3-difluoro-4-methylphenyl)-3-nitrobenzamide?
The canonical SMILES for 4-(1,3-diethylpyrazol-5-yl)-N-(2,3-difluoro-4-methylphenyl)-3-nitrobenzamide is CCc1cc(-c2ccc(C(=O)Nc3ccc(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-methylphenyl)-3-nitrobenzamide?
The InChIKey is CTLSFVWNYRFWNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4O3/c1-4-14-11-17(26(5-2)25-14)15-8-7-13(10-18(15)27(29)30)21(28)24-16-9-6-12(3)19(22)20(16)23/h6-11H,4-5H2,1-3H3,(H,24,28).
What are the key properties of 4-(1,3-diethylpyrazol-5-yl)-N-(2,3-difluoro-4-methylphenyl)-3-nitrobenzamide?
4-(1,3-diethylpyrazol-5-yl)-N-(2,3-difluoro-4-methylphenyl)-3-nitrobenzamide has a molecular weight of 414.41 g/mol, XLogP of 4.88, 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-methylphenyl)-3-nitrobenzamide is sourced from PubChem (CID 54596411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).