3-(3,4-dimethoxyphenyl)-N-[(2-hydroxy-5-nitrophenyl)methyl]-1-phenylpyrazole-4-carboxamide

C25H22N4O6 — CID 46654586

IUPAC3-(3,4-dimethoxyphenyl)-N-[(2-hydroxy-5-nitrophenyl)methyl]-1-phenylpyrazole-4-carboxamide
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NCc2cc([N+](=O)[O-])ccc2O)cc1OC
InChIInChI=1S/C25H22N4O6/c1-34-22-11-8-16(13-23(22)35-2)24-20(15-28(27-24)18-6-4-3-5-7-18)25(31)26-14-17-12-19(29(32)33)9-10-21(17)30/h3-13,15,30H,14H2,1-2H3,(H,26,31)
InChIKeyHDWVLKZZSDNABU-UHFFFAOYSA-N
MW474.47 g/mol
LogP4.10
Rot. Bonds8

About 3-(3,4-dimethoxyphenyl)-N-[(2-hydroxy-5-nitrophenyl)methyl]-1-phenylpyrazole-4-carboxamide

3-(3,4-dimethoxyphenyl)-N-[(2-hydroxy-5-nitrophenyl)methyl]-1-phenylpyrazole-4-carboxamide (PubChem CID 46654586) has the molecular formula C25H22N4O6 and a molecular weight of 474.47 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-N-[(2-hydroxy-5-nitrophenyl)methyl]-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-N-[(2-hydroxy-5-nitrophenyl)methyl]-1-phenylpyrazole-4-carboxamide
PubChem CID46654586
Molecular FormulaC25H22N4O6
Molecular Weight474.47 g/mol
Exact Mass474.15
IUPAC Name3-(3,4-dimethoxyphenyl)-N-[(2-hydroxy-5-nitrophenyl)methyl]-1-phenylpyrazole-4-carboxamide
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NCc2cc([N+](=O)[O-])ccc2O)cc1OC
InChIInChI=1S/C25H22N4O6/c1-34-22-11-8-16(13-23(22)35-2)24-20(15-28(27-24)18-6-4-3-5-7-18)25(31)26-14-17-12-19(29(32)33)9-10-21(17)30/h3-13,15,30H,14H2,1-2H3,(H,26,31)
InChIKeyHDWVLKZZSDNABU-UHFFFAOYSA-N
XLogP4.10
TPSA128.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.47
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2-hydroxy-5-nitrophenyl)methyl]-1-phenyl-3-pyridin-3-ylpyrazole-4-carboxamide
CID 9155042
3-(3,4-dimethoxyphenyl)-N-[(2-fluorophenyl)methyl]-1-phenylpyrazole-4-carboxamide
CID 29214008
N-(2-amino-2-oxoethyl)-3-(3,4-dimethoxyphenyl)-1-phenylpyrazole-4-carboxamide
CID 9296494
3-(3,4-dimethoxyphenyl)-N-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide
CID 26454642
3-(3,4-dimethoxyphenyl)-1-phenyl-N'-(2-phenylacetyl)pyrazole-4-carbohydrazide
CID 25475855
N'-benzoyl-3-(3,4-dimethoxyphenyl)-1-phenylpyrazole-4-carbohydrazide
CID 43012762
3-(3,4-dimethoxyphenyl)-1-phenyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]pyrazole-4-carboxamide
CID 16613798
N-(4-acetamidophenyl)-3-(3,4-dimethoxyphenyl)-1-phenylpyrazole-4-carboxamide
CID 29195602
3-(3,4-dimethoxyphenyl)-N-(3-methylsulfinylbutyl)-1-phenylpyrazole-4-carboxamide
CID 71915708
N-[(1,3-diphenylpyrazol-4-yl)methyl]-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 24548719
3-(2-methoxyphenyl)-1-phenyl-N-[(2,4,5-trimethoxyphenyl)methyl]pyrazole-4-carboxamide
CID 31340329
N-(4-methoxyphenyl)-3-(4-nitrophenyl)-1-phenylpyrazole-4-carboxamide
CID 70694214

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-N-[(2-hydroxy-5-nitrophenyl)methyl]-1-phenylpyrazole-4-carboxamide?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-N-[(2-hydroxy-5-nitrophenyl)methyl]-1-phenylpyrazole-4-carboxamide (CID 46654586) is 3-(3,4-dimethoxyphenyl)-N-[(2-hydroxy-5-nitrophenyl)methyl]-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-N-[(2-hydroxy-5-nitrophenyl)methyl]-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-N-[(2-hydroxy-5-nitrophenyl)methyl]-1-phenylpyrazole-4-carboxamide is COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NCc2cc([N+](=O)[O-])ccc2O)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-N-[(2-hydroxy-5-nitrophenyl)methyl]-1-phenylpyrazole-4-carboxamide?
The InChIKey is HDWVLKZZSDNABU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O6/c1-34-22-11-8-16(13-23(22)35-2)24-20(15-28(27-24)18-6-4-3-5-7-18)25(31)26-14-17-12-19(29(32)33)9-10-21(17)30/h3-13,15,30H,14H2,1-2H3,(H,26,31).
What are the key properties of 3-(3,4-dimethoxyphenyl)-N-[(2-hydroxy-5-nitrophenyl)methyl]-1-phenylpyrazole-4-carboxamide?
3-(3,4-dimethoxyphenyl)-N-[(2-hydroxy-5-nitrophenyl)methyl]-1-phenylpyrazole-4-carboxamide has a molecular weight of 474.47 g/mol, XLogP of 4.10, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-N-[(2-hydroxy-5-nitrophenyl)methyl]-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 46654586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).