N-tert-butyl-1-(2,4-dimethylphenyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide

C22H24N4O3 — CID 3881945

IUPACN-tert-butyl-1-(2,4-dimethylphenyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide
SMILESCc1ccc(-n2nc(-c3ccc([N+](=O)[O-])cc3)cc2C(=O)NC(C)(C)C)c(C)c1
InChIInChI=1S/C22H24N4O3/c1-14-6-11-19(15(2)12-14)25-20(21(27)23-22(3,4)5)13-18(24-25)16-7-9-17(10-8-16)26(28)29/h6-13H,1-5H3,(H,23,27)
InChIKeyLRNPJYODLSGQNG-UHFFFAOYSA-N
MW392.46 g/mol
LogP4.59
Rot. Bonds4

About N-tert-butyl-1-(2,4-dimethylphenyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide

N-tert-butyl-1-(2,4-dimethylphenyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide (PubChem CID 3881945) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is N-tert-butyl-1-(2,4-dimethylphenyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-1-(2,4-dimethylphenyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide
PubChem CID3881945
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC NameN-tert-butyl-1-(2,4-dimethylphenyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide
SMILESCc1ccc(-n2nc(-c3ccc([N+](=O)[O-])cc3)cc2C(=O)NC(C)(C)C)c(C)c1
InChIInChI=1S/C22H24N4O3/c1-14-6-11-19(15(2)12-14)25-20(21(27)23-22(3,4)5)13-18(24-25)16-7-9-17(10-8-16)26(28)29/h6-13H,1-5H3,(H,23,27)
InChIKeyLRNPJYODLSGQNG-UHFFFAOYSA-N
XLogP4.59
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 ≤ 54.59
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-cyclohexyl-1-(2,4-dimethylphenyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide
CID 4292029
N-tert-butyl-1-(2,4-dimethylphenyl)-3-thiophen-2-ylpyrazole-5-carboxamide
CID 42762073
N-butan-2-yl-1-(2,5-dimethylphenyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide
CID 3294656
1-(2,5-dimethylphenyl)-N-(2-fluorophenyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide
CID 1053304
N-tert-butyl-3-(2,4-dimethoxyphenyl)-1-(2,4-dimethylphenyl)pyrazole-5-carboxamide
CID 4303586
N-tert-butyl-3-(4-fluorophenyl)-1-(3-methylphenyl)pyrazole-5-carboxamide
CID 42758503
N-(4-methylphenyl)-1-(4-nitrophenyl)-3-phenylpyrazole-5-carboxamide
CID 42758287
N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-4-nitrobenzamide
CID 42730526
N-[2-[[1-(2,4-dimethylphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-4-nitrobenzamide
CID 42732971
N-tert-butyl-3-(4-methoxyphenyl)-1-(3-methylphenyl)pyrazole-5-carboxamide
CID 42758673
N-tert-butyl-1-(2,5-dimethylphenyl)-3-(furan-2-yl)pyrazole-5-carboxamide
CID 42762329
1-(2,4-dimethylphenyl)-3-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]pyrazole-5-carboxamide
CID 3661640

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-(2,4-dimethylphenyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide?
The IUPAC name of N-tert-butyl-1-(2,4-dimethylphenyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide (CID 3881945) is N-tert-butyl-1-(2,4-dimethylphenyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-tert-butyl-1-(2,4-dimethylphenyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide?
The canonical SMILES for N-tert-butyl-1-(2,4-dimethylphenyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide is Cc1ccc(-n2nc(-c3ccc([N+](=O)[O-])cc3)cc2C(=O)NC(C)(C)C)c(C)c1.
What is the InChIKey of N-tert-butyl-1-(2,4-dimethylphenyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide?
The InChIKey is LRNPJYODLSGQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3/c1-14-6-11-19(15(2)12-14)25-20(21(27)23-22(3,4)5)13-18(24-25)16-7-9-17(10-8-16)26(28)29/h6-13H,1-5H3,(H,23,27).
What are the key properties of N-tert-butyl-1-(2,4-dimethylphenyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide?
N-tert-butyl-1-(2,4-dimethylphenyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide has a molecular weight of 392.46 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-(2,4-dimethylphenyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide is sourced from PubChem (CID 3881945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).