N-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-3-nitrobenzamide

C24H20N4O4 — CID 2091029

IUPACN-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-3-nitrobenzamide
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2CNC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C24H20N4O4/c1-32-22-12-10-17(11-13-22)23-19(16-27(26-23)20-7-3-2-4-8-20)15-25-24(29)18-6-5-9-21(14-18)28(30)31/h2-14,16H,15H2,1H3,(H,25,29)
InChIKeyXQCSLUPAGUKJLX-UHFFFAOYSA-N
MW428.45 g/mol
LogP4.39
Rot. Bonds7

About N-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-3-nitrobenzamide

N-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-3-nitrobenzamide (PubChem CID 2091029) has the molecular formula C24H20N4O4 and a molecular weight of 428.45 g/mol. Its IUPAC name is N-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-3-nitrobenzamide
PubChem CID2091029
Molecular FormulaC24H20N4O4
Molecular Weight428.45 g/mol
Exact Mass428.15
IUPAC NameN-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-3-nitrobenzamide
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2CNC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C24H20N4O4/c1-32-22-12-10-17(11-13-22)23-19(16-27(26-23)20-7-3-2-4-8-20)15-25-24(29)18-6-5-9-21(14-18)28(30)31/h2-14,16H,15H2,1H3,(H,25,29)
InChIKeyXQCSLUPAGUKJLX-UHFFFAOYSA-N
XLogP4.39
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 54.39
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

3-(4-methoxyphenyl)-N,N-dimethyl-1-phenyl-1H-pyrazole-4-carboxamide
CID 752166
N-benzyl-1-(2-cyanoethyl)-3-(4-methoxyphenyl)-1H-pyrazole-4-carboxamide
CID 2529498
N-(4-methoxyphenyl)-3-(4-methylphenyl)-1-phenyl-1H-pyrazole-4-carboxamide
CID 1340223
N-(3-methoxyphenyl)-3-nitro-4-(1H-pyrazol-1-yl)benzenecarboxamide
CID 3789876
N-(4-methoxyphenyl)-3-(4-nitrophenyl)-1-phenylpyrazole-4-carboxamide
CID 70694214
2-(4-methyl-3-nitrophenyl)-2-oxoethyl 3-(4-methoxyphenyl)-1-phenyl-1H-pyrazole-4-carboxylate
CID 1316388
4-{3-[3-(4-methoxy-3-nitrophenyl)-1-phenyl-1H-pyrazol-4-yl]acryloyl}morpholine
CID 2178024
2-cyano-3-[3-(4-methoxy-3-nitrophenyl)-1-phenyl-1H-pyrazol-4-yl]acrylamide
CID 2218141
3-(4-methoxyphenyl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1-phenylpyrazole-4-carboxamide
CID 6900122
3-(4-methoxyphenyl)-N-(2-morpholin-4-ylethyl)-1-phenylpyrazole-4-carboxamide
CID 24250013
N-[2-(4-methoxyanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-N-methyl-1-phenylpyrazole-4-carboxamide
CID 25162147
5-(2-methylphenyl)-1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-3-carboxamide
CID 42601201

Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-3-nitrobenzamide?
The IUPAC name of N-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-3-nitrobenzamide (CID 2091029) is N-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-3-nitrobenzamide.
What is the SMILES notation for N-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-3-nitrobenzamide?
The canonical SMILES for N-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-3-nitrobenzamide is COc1ccc(-c2nn(-c3ccccc3)cc2CNC(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-3-nitrobenzamide?
The InChIKey is XQCSLUPAGUKJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O4/c1-32-22-12-10-17(11-13-22)23-19(16-27(26-23)20-7-3-2-4-8-20)15-25-24(29)18-6-5-9-21(14-18)28(30)31/h2-14,16H,15H2,1H3,(H,25,29).
What are the key properties of N-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-3-nitrobenzamide?
N-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-3-nitrobenzamide has a molecular weight of 428.45 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-3-nitrobenzamide is sourced from PubChem (CID 2091029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).