N-[2-[[1-(2,4-dimethylphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-4-nitrobenzamide

C26H23N5O4 — CID 42732971

IUPACN-[2-[[1-(2,4-dimethylphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-4-nitrobenzamide
SMILESCc1ccc(-n2nc(-c3ccccc3)cc2NC(=O)CNC(=O)c2ccc([N+](=O)[O-])cc2)c(C)c1
InChIInChI=1S/C26H23N5O4/c1-17-8-13-23(18(2)14-17)30-24(15-22(29-30)19-6-4-3-5-7-19)28-25(32)16-27-26(33)20-9-11-21(12-10-20)31(34)35/h3-15H,16H2,1-2H3,(H,27,33)(H,28,32)
InChIKeyBICPZVWICJOGBO-UHFFFAOYSA-N
MW469.50 g/mol
LogP4.43
Rot. Bonds7

About N-[2-[[1-(2,4-dimethylphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-4-nitrobenzamide

N-[2-[[1-(2,4-dimethylphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-4-nitrobenzamide (PubChem CID 42732971) has the molecular formula C26H23N5O4 and a molecular weight of 469.50 g/mol. Its IUPAC name is N-[2-[[1-(2,4-dimethylphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[[1-(2,4-dimethylphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-4-nitrobenzamide
PubChem CID42732971
Molecular FormulaC26H23N5O4
Molecular Weight469.50 g/mol
Exact Mass469.18
IUPAC NameN-[2-[[1-(2,4-dimethylphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-4-nitrobenzamide
SMILESCc1ccc(-n2nc(-c3ccccc3)cc2NC(=O)CNC(=O)c2ccc([N+](=O)[O-])cc2)c(C)c1
InChIInChI=1S/C26H23N5O4/c1-17-8-13-23(18(2)14-17)30-24(15-22(29-30)19-6-4-3-5-7-19)28-25(32)16-27-26(33)20-9-11-21(12-10-20)31(34)35/h3-15H,16H2,1-2H3,(H,27,33)(H,28,32)
InChIKeyBICPZVWICJOGBO-UHFFFAOYSA-N
XLogP4.43
TPSA119.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.50
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N-[2-[[1-(2,4-dimethylphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-4-fluorobenzamide
CID 42732968
N-[2-[[1-(2,4-dimethylphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 42732982
N-[1-(2,4-dimethylphenyl)-3-phenylpyrazol-5-yl]-2-(2-methylpropylamino)acetamide
CID 1062073
N-[1-(2,4-dimethylphenyl)-3-phenylpyrazol-5-yl]-4-(trifluoromethyl)benzamide
CID 42730554
N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-4-nitrobenzamide
CID 42730526
N-[2-[[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-methyl-4-nitrobenzamide
CID 1056497
N-[2-[[1-(2,4-dimethylphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propylbutanamide
CID 42733696
N-tert-butyl-1-(2,4-dimethylphenyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide
CID 3881945
N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 16797171
N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)-4-nitrobenzamide
CID 1062339
N-[2-[[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-phenylacetamide
CID 42731321
N-(4-methylphenyl)-1-(4-nitrophenyl)-3-phenylpyrazole-5-carboxamide
CID 42758287

Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-(2,4-dimethylphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-4-nitrobenzamide?
The IUPAC name of N-[2-[[1-(2,4-dimethylphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-4-nitrobenzamide (CID 42732971) is N-[2-[[1-(2,4-dimethylphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-4-nitrobenzamide.
What is the SMILES notation for N-[2-[[1-(2,4-dimethylphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-4-nitrobenzamide?
The canonical SMILES for N-[2-[[1-(2,4-dimethylphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-4-nitrobenzamide is Cc1ccc(-n2nc(-c3ccccc3)cc2NC(=O)CNC(=O)c2ccc([N+](=O)[O-])cc2)c(C)c1.
What is the InChIKey of N-[2-[[1-(2,4-dimethylphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-4-nitrobenzamide?
The InChIKey is BICPZVWICJOGBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O4/c1-17-8-13-23(18(2)14-17)30-24(15-22(29-30)19-6-4-3-5-7-19)28-25(32)16-27-26(33)20-9-11-21(12-10-20)31(34)35/h3-15H,16H2,1-2H3,(H,27,33)(H,28,32).
What are the key properties of N-[2-[[1-(2,4-dimethylphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-4-nitrobenzamide?
N-[2-[[1-(2,4-dimethylphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-4-nitrobenzamide has a molecular weight of 469.50 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[1-(2,4-dimethylphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-4-nitrobenzamide is sourced from PubChem (CID 42732971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).