N-(3,4-dimethoxyphenyl)-3-nitro-4-pyrazol-1-ylbenzamide

C18H16N4O5 — CID 1473823

IUPACN-(3,4-dimethoxyphenyl)-3-nitro-4-pyrazol-1-ylbenzamide
SMILESCOc1ccc(NC(=O)c2ccc(-n3cccn3)c([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C18H16N4O5/c1-26-16-7-5-13(11-17(16)27-2)20-18(23)12-4-6-14(15(10-12)22(24)25)21-9-3-8-19-21/h3-11H,1-2H3,(H,20,23)
InChIKeyKOLIPTJFMJTZNN-UHFFFAOYSA-N
MW368.35 g/mol
LogP3.05
Rot. Bonds6

About N-(3,4-dimethoxyphenyl)-3-nitro-4-pyrazol-1-ylbenzamide

N-(3,4-dimethoxyphenyl)-3-nitro-4-pyrazol-1-ylbenzamide (PubChem CID 1473823) has the molecular formula C18H16N4O5 and a molecular weight of 368.35 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-3-nitro-4-pyrazol-1-ylbenzamide.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-3-nitro-4-pyrazol-1-ylbenzamide
PubChem CID1473823
Molecular FormulaC18H16N4O5
Molecular Weight368.35 g/mol
Exact Mass368.11
IUPAC NameN-(3,4-dimethoxyphenyl)-3-nitro-4-pyrazol-1-ylbenzamide
SMILESCOc1ccc(NC(=O)c2ccc(-n3cccn3)c([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C18H16N4O5/c1-26-16-7-5-13(11-17(16)27-2)20-18(23)12-4-6-14(15(10-12)22(24)25)21-9-3-8-19-21/h3-11H,1-2H3,(H,20,23)
InChIKeyKOLIPTJFMJTZNN-UHFFFAOYSA-N
XLogP3.05
TPSA108.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.35
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-(3,4-dimethoxyphenyl)-3-nitro-4-pyrazol-1-ylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-cyclopentyloxy-4-methoxyphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 31871909
4-anilino-N-(3,4-dimethoxyphenyl)-3-nitrobenzamide
CID 27537881
N-[4-(2-methoxyphenoxy)phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 27054333
3,4-dimethoxy-N-(4-morpholin-4-yl-3-nitrophenyl)benzamide
CID 17127084
1-(4,5-dimethoxy-2-nitrophenyl)pyrazole
CID 83008145
N-(4-methoxy-3-nitrophenyl)-3-nitro-4-piperidin-1-ylbenzamide
CID 3979125
N-[4-(ethylsulfonylamino)-3-methoxyphenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 55983686
N-(3-bromo-4-methoxyphenyl)-4-methoxy-3-nitrobenzamide
CID 3533545
N-(3,4-dimethoxyphenyl)-3-nitrobenzamide
CID 822743
N-(3,4-diethoxyphenyl)-4-methoxy-3-nitrobenzamide
CID 1265698
N-[3-(difluoromethoxy)-4-methoxyphenyl]-4-(methylamino)-3-nitrobenzamide
CID 25348553
4-bromo-N-(4-ethoxy-3-methoxyphenyl)-3-nitrobenzamide
CID 9100253

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-3-nitro-4-pyrazol-1-ylbenzamide?
The IUPAC name of N-(3,4-dimethoxyphenyl)-3-nitro-4-pyrazol-1-ylbenzamide (CID 1473823) is N-(3,4-dimethoxyphenyl)-3-nitro-4-pyrazol-1-ylbenzamide.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-3-nitro-4-pyrazol-1-ylbenzamide?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-3-nitro-4-pyrazol-1-ylbenzamide is COc1ccc(NC(=O)c2ccc(-n3cccn3)c([N+](=O)[O-])c2)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-3-nitro-4-pyrazol-1-ylbenzamide?
The InChIKey is KOLIPTJFMJTZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O5/c1-26-16-7-5-13(11-17(16)27-2)20-18(23)12-4-6-14(15(10-12)22(24)25)21-9-3-8-19-21/h3-11H,1-2H3,(H,20,23).
What are the key properties of N-(3,4-dimethoxyphenyl)-3-nitro-4-pyrazol-1-ylbenzamide?
N-(3,4-dimethoxyphenyl)-3-nitro-4-pyrazol-1-ylbenzamide has a molecular weight of 368.35 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-3-nitro-4-pyrazol-1-ylbenzamide is sourced from PubChem (CID 1473823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).