3,4,5-trimethoxy-N-[5-(2-methoxyphenyl)-1H-pyrazol-3-yl]-2-nitrobenzamide

C20H20N4O7 — CID 56552794

IUPAC3,4,5-trimethoxy-N-[5-(2-methoxyphenyl)-1H-pyrazol-3-yl]-2-nitrobenzamide
SMILESCOc1ccccc1-c1cc(NC(=O)c2cc(OC)c(OC)c(OC)c2[N+](=O)[O-])n[nH]1
InChIInChI=1S/C20H20N4O7/c1-28-14-8-6-5-7-11(14)13-10-16(23-22-13)21-20(25)12-9-15(29-2)18(30-3)19(31-4)17(12)24(26)27/h5-10H,1-4H3,(H2,21,22,23,25)
InChIKeyDJUJZNDBCAIGMS-UHFFFAOYSA-N
MW428.40 g/mol
LogP3.27
Rot. Bonds8

About 3,4,5-trimethoxy-N-[5-(2-methoxyphenyl)-1H-pyrazol-3-yl]-2-nitrobenzamide

3,4,5-trimethoxy-N-[5-(2-methoxyphenyl)-1H-pyrazol-3-yl]-2-nitrobenzamide (PubChem CID 56552794) has the molecular formula C20H20N4O7 and a molecular weight of 428.40 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[5-(2-methoxyphenyl)-1H-pyrazol-3-yl]-2-nitrobenzamide.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-[5-(2-methoxyphenyl)-1H-pyrazol-3-yl]-2-nitrobenzamide
PubChem CID56552794
Molecular FormulaC20H20N4O7
Molecular Weight428.40 g/mol
Exact Mass428.13
IUPAC Name3,4,5-trimethoxy-N-[5-(2-methoxyphenyl)-1H-pyrazol-3-yl]-2-nitrobenzamide
SMILESCOc1ccccc1-c1cc(NC(=O)c2cc(OC)c(OC)c(OC)c2[N+](=O)[O-])n[nH]1
InChIInChI=1S/C20H20N4O7/c1-28-14-8-6-5-7-11(14)13-10-16(23-22-13)21-20(25)12-9-15(29-2)18(30-3)19(31-4)17(12)24(26)27/h5-10H,1-4H3,(H2,21,22,23,25)
InChIKeyDJUJZNDBCAIGMS-UHFFFAOYSA-N
XLogP3.27
TPSA137.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.40
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(2-benzamidophenyl)-3,4,5-trimethoxy-2-nitrobenzamide
CID 55923891
4-fluoro-2-iodo-N-[5-(2-methoxyphenyl)-1H-pyrazol-3-yl]benzamide
CID 56552510
2-bromo-5-methoxy-N-[5-(2-methoxyphenyl)-1H-pyrazol-3-yl]benzamide
CID 56552729
N-[2-[(4-chlorobenzoyl)amino]phenyl]-3,4,5-trimethoxy-2-nitrobenzamide
CID 55881315
3,4,5-trimethoxy-N-methyl-2-nitrobenzamide
CID 46786337
N-(3-acetylphenyl)-3,4,5-trimethoxy-2-nitrobenzamide
CID 18089461
N-[2-[[5-(2-methoxyphenyl)-1H-pyrazol-3-yl]carbamoyl]phenyl]thiophene-2-carboxamide
CID 56552544
N-[5-(2-methoxyphenyl)-1H-pyrazol-3-yl]-2-pyridin-4-ylquinoline-4-carboxamide
CID 56552567
N-[5-(2-methoxyphenyl)-1H-pyrazol-3-yl]-3-methylfuran-2-carboxamide
CID 51099249
N-(3,5-difluorophenyl)-3,4,5-trimethoxy-2-nitrobenzamide
CID 27055163
4-bromo-N-[5-(2-methoxyphenyl)-1H-pyrazol-3-yl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56566131
N-[1-(2-fluorophenyl)ethyl]-3,4,5-trimethoxy-2-nitrobenzamide
CID 46654013

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-[5-(2-methoxyphenyl)-1H-pyrazol-3-yl]-2-nitrobenzamide?
The IUPAC name of 3,4,5-trimethoxy-N-[5-(2-methoxyphenyl)-1H-pyrazol-3-yl]-2-nitrobenzamide (CID 56552794) is 3,4,5-trimethoxy-N-[5-(2-methoxyphenyl)-1H-pyrazol-3-yl]-2-nitrobenzamide.
What is the SMILES notation for 3,4,5-trimethoxy-N-[5-(2-methoxyphenyl)-1H-pyrazol-3-yl]-2-nitrobenzamide?
The canonical SMILES for 3,4,5-trimethoxy-N-[5-(2-methoxyphenyl)-1H-pyrazol-3-yl]-2-nitrobenzamide is COc1ccccc1-c1cc(NC(=O)c2cc(OC)c(OC)c(OC)c2[N+](=O)[O-])n[nH]1.
What is the InChIKey of 3,4,5-trimethoxy-N-[5-(2-methoxyphenyl)-1H-pyrazol-3-yl]-2-nitrobenzamide?
The InChIKey is DJUJZNDBCAIGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O7/c1-28-14-8-6-5-7-11(14)13-10-16(23-22-13)21-20(25)12-9-15(29-2)18(30-3)19(31-4)17(12)24(26)27/h5-10H,1-4H3,(H2,21,22,23,25).
What are the key properties of 3,4,5-trimethoxy-N-[5-(2-methoxyphenyl)-1H-pyrazol-3-yl]-2-nitrobenzamide?
3,4,5-trimethoxy-N-[5-(2-methoxyphenyl)-1H-pyrazol-3-yl]-2-nitrobenzamide has a molecular weight of 428.40 g/mol, XLogP of 3.27, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N-[5-(2-methoxyphenyl)-1H-pyrazol-3-yl]-2-nitrobenzamide is sourced from PubChem (CID 56552794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).