N-[3-tert-butyl-1-(4-nitrophenyl)pyrazol-5-yl]-4-methoxybenzamide

C21H22N4O4 — CID 1062095

IUPACN-[3-tert-butyl-1-(4-nitrophenyl)pyrazol-5-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2cc(C(C)(C)C)nn2-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C21H22N4O4/c1-21(2,3)18-13-19(22-20(26)14-5-11-17(29-4)12-6-14)24(23-18)15-7-9-16(10-8-15)25(27)28/h5-13H,1-4H3,(H,22,26)
InChIKeyHZIHLBKSWQJFCO-UHFFFAOYSA-N
MW394.43 g/mol
LogP4.34
Rot. Bonds5

About N-[3-tert-butyl-1-(4-nitrophenyl)pyrazol-5-yl]-4-methoxybenzamide

N-[3-tert-butyl-1-(4-nitrophenyl)pyrazol-5-yl]-4-methoxybenzamide (PubChem CID 1062095) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is N-[3-tert-butyl-1-(4-nitrophenyl)pyrazol-5-yl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[3-tert-butyl-1-(4-nitrophenyl)pyrazol-5-yl]-4-methoxybenzamide
PubChem CID1062095
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC NameN-[3-tert-butyl-1-(4-nitrophenyl)pyrazol-5-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2cc(C(C)(C)C)nn2-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C21H22N4O4/c1-21(2,3)18-13-19(22-20(26)14-5-11-17(29-4)12-6-14)24(23-18)15-7-9-16(10-8-15)25(27)28/h5-13H,1-4H3,(H,22,26)
InChIKeyHZIHLBKSWQJFCO-UHFFFAOYSA-N
XLogP4.34
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 54.34
H-Bond Donors ≤ 51
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-[3-tert-butyl-1-(4-nitrophenyl)pyrazol-5-yl]-4-nitrobenzamide
CID 42730471
N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-4-nitrobenzamide
CID 42730526
4-methoxy-N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]benzamide
CID 2352142
1-[3-tert-butyl-1-(4-nitrophenyl)pyrazol-5-yl]-3-(4-chlorophenyl)urea
CID 42730474
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-4-(trifluoromethyl)benzamide
CID 55508208
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-4-(trifluoromethylsulfonyl)benzamide
CID 55567376
N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-4-ethylbenzamide
CID 42732616
N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-4-nitrobenzamide
CID 1062109
N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]pentanamide
CID 46114373
N-(4-methoxyphenyl)-4-nitrobenzamide
CID 532159
2-bromo-N-[1-(4-bromophenyl)-3-tert-butylpyrazol-5-yl]-5-methoxybenzamide
CID 46088061
N-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-nitrobenzamide
CID 4583488

Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-1-(4-nitrophenyl)pyrazol-5-yl]-4-methoxybenzamide?
The IUPAC name of N-[3-tert-butyl-1-(4-nitrophenyl)pyrazol-5-yl]-4-methoxybenzamide (CID 1062095) is N-[3-tert-butyl-1-(4-nitrophenyl)pyrazol-5-yl]-4-methoxybenzamide.
What is the SMILES notation for N-[3-tert-butyl-1-(4-nitrophenyl)pyrazol-5-yl]-4-methoxybenzamide?
The canonical SMILES for N-[3-tert-butyl-1-(4-nitrophenyl)pyrazol-5-yl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2cc(C(C)(C)C)nn2-c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N-[3-tert-butyl-1-(4-nitrophenyl)pyrazol-5-yl]-4-methoxybenzamide?
The InChIKey is HZIHLBKSWQJFCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-21(2,3)18-13-19(22-20(26)14-5-11-17(29-4)12-6-14)24(23-18)15-7-9-16(10-8-15)25(27)28/h5-13H,1-4H3,(H,22,26).
What are the key properties of N-[3-tert-butyl-1-(4-nitrophenyl)pyrazol-5-yl]-4-methoxybenzamide?
N-[3-tert-butyl-1-(4-nitrophenyl)pyrazol-5-yl]-4-methoxybenzamide has a molecular weight of 394.43 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-tert-butyl-1-(4-nitrophenyl)pyrazol-5-yl]-4-methoxybenzamide is sourced from PubChem (CID 1062095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).