N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-4-nitrobenzamide

C22H24N4O3 — CID 42730526

IUPACN-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-4-nitrobenzamide
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)c2ccc([N+](=O)[O-])cc2)c(C)c1
InChIInChI=1S/C22H24N4O3/c1-14-6-11-18(15(2)12-14)25-20(13-19(24-25)22(3,4)5)23-21(27)16-7-9-17(10-8-16)26(28)29/h6-13H,1-5H3,(H,23,27)
InChIKeyDLLRPVRBQYLFOA-UHFFFAOYSA-N
MW392.46 g/mol
LogP4.95
Rot. Bonds4

About N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-4-nitrobenzamide

N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-4-nitrobenzamide (PubChem CID 42730526) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-4-nitrobenzamide
PubChem CID42730526
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC NameN-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-4-nitrobenzamide
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)c2ccc([N+](=O)[O-])cc2)c(C)c1
InChIInChI=1S/C22H24N4O3/c1-14-6-11-18(15(2)12-14)25-20(13-19(24-25)22(3,4)5)23-21(27)16-7-9-17(10-8-16)26(28)29/h6-13H,1-5H3,(H,23,27)
InChIKeyDLLRPVRBQYLFOA-UHFFFAOYSA-N
XLogP4.95
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 54.95
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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Related Compounds

N-[3-tert-butyl-1-(4-nitrophenyl)pyrazol-5-yl]-4-nitrobenzamide
CID 42730471
N-[2-[[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-methyl-4-nitrobenzamide
CID 1056497
N-[3-tert-butyl-1-(4-nitrophenyl)pyrazol-5-yl]-4-methoxybenzamide
CID 1062095
N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-3-chlorobenzamide
CID 42730542
N-[2-[[1-(2,4-dimethylphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-4-nitrobenzamide
CID 42732971
N-tert-butyl-1-(2,4-dimethylphenyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide
CID 3881945
N-[2-[[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-phenylacetamide
CID 42731321
4-butyl-N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]benzamide
CID 42730573
N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-4-ethylbenzamide
CID 42732616
1-[3-tert-butyl-1-(4-nitrophenyl)pyrazol-5-yl]-3-(4-chlorophenyl)urea
CID 42730474
N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-3-chlorobenzamide
CID 42730580
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-4-(trifluoromethyl)benzamide
CID 55508208

Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-4-nitrobenzamide?
The IUPAC name of N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-4-nitrobenzamide (CID 42730526) is N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-4-nitrobenzamide.
What is the SMILES notation for N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-4-nitrobenzamide?
The canonical SMILES for N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-4-nitrobenzamide is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)c2ccc([N+](=O)[O-])cc2)c(C)c1.
What is the InChIKey of N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-4-nitrobenzamide?
The InChIKey is DLLRPVRBQYLFOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3/c1-14-6-11-18(15(2)12-14)25-20(13-19(24-25)22(3,4)5)23-21(27)16-7-9-17(10-8-16)26(28)29/h6-13H,1-5H3,(H,23,27).
What are the key properties of N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-4-nitrobenzamide?
N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-4-nitrobenzamide has a molecular weight of 392.46 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-4-nitrobenzamide is sourced from PubChem (CID 42730526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).