N-(3-methoxyphenyl)-3-nitro-4-pyrazol-1-ylbenzamide

C17H14N4O4 — CID 3789876

IUPACN-(3-methoxyphenyl)-3-nitro-4-pyrazol-1-ylbenzamide
SMILESCOc1cccc(NC(=O)c2ccc(-n3cccn3)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C17H14N4O4/c1-25-14-5-2-4-13(11-14)19-17(22)12-6-7-15(16(10-12)21(23)24)20-9-3-8-18-20/h2-11H,1H3,(H,19,22)
InChIKeyMPDAHCBCVNMJKX-UHFFFAOYSA-N
MW338.32 g/mol
LogP3.04
Rot. Bonds5

About N-(3-methoxyphenyl)-3-nitro-4-pyrazol-1-ylbenzamide

N-(3-methoxyphenyl)-3-nitro-4-pyrazol-1-ylbenzamide (PubChem CID 3789876) has the molecular formula C17H14N4O4 and a molecular weight of 338.32 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-3-nitro-4-pyrazol-1-ylbenzamide.

Molecular Properties

Compound NameN-(3-methoxyphenyl)-3-nitro-4-pyrazol-1-ylbenzamide
PubChem CID3789876
Molecular FormulaC17H14N4O4
Molecular Weight338.32 g/mol
Exact Mass338.10
IUPAC NameN-(3-methoxyphenyl)-3-nitro-4-pyrazol-1-ylbenzamide
SMILESCOc1cccc(NC(=O)c2ccc(-n3cccn3)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C17H14N4O4/c1-25-14-5-2-4-13(11-14)19-17(22)12-6-7-15(16(10-12)21(23)24)20-9-3-8-18-20/h2-11H,1H3,(H,19,22)
InChIKeyMPDAHCBCVNMJKX-UHFFFAOYSA-N
XLogP3.04
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 53.04
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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Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyphenyl)-3-nitro-4-pyrazol-1-ylbenzamide?
The IUPAC name of N-(3-methoxyphenyl)-3-nitro-4-pyrazol-1-ylbenzamide (CID 3789876) is N-(3-methoxyphenyl)-3-nitro-4-pyrazol-1-ylbenzamide.
What is the SMILES notation for N-(3-methoxyphenyl)-3-nitro-4-pyrazol-1-ylbenzamide?
The canonical SMILES for N-(3-methoxyphenyl)-3-nitro-4-pyrazol-1-ylbenzamide is COc1cccc(NC(=O)c2ccc(-n3cccn3)c([N+](=O)[O-])c2)c1.
What is the InChIKey of N-(3-methoxyphenyl)-3-nitro-4-pyrazol-1-ylbenzamide?
The InChIKey is MPDAHCBCVNMJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O4/c1-25-14-5-2-4-13(11-14)19-17(22)12-6-7-15(16(10-12)21(23)24)20-9-3-8-18-20/h2-11H,1H3,(H,19,22).
What are the key properties of N-(3-methoxyphenyl)-3-nitro-4-pyrazol-1-ylbenzamide?
N-(3-methoxyphenyl)-3-nitro-4-pyrazol-1-ylbenzamide has a molecular weight of 338.32 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxyphenyl)-3-nitro-4-pyrazol-1-ylbenzamide is sourced from PubChem (CID 3789876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).