N-(1-benzyl-5-methylpyrazol-3-yl)-3-nitrobenzamide

C18H16N4O3 — CID 19337445

IUPACN-(1-benzyl-5-methylpyrazol-3-yl)-3-nitrobenzamide
SMILESCc1cc(NC(=O)c2cccc([N+](=O)[O-])c2)nn1Cc1ccccc1
InChIInChI=1S/C18H16N4O3/c1-13-10-17(20-21(13)12-14-6-3-2-4-7-14)19-18(23)15-8-5-9-16(11-15)22(24)25/h2-11H,12H2,1H3,(H,19,20,23)
InChIKeyVKDHGQICVZRING-UHFFFAOYSA-N
MW336.35 g/mol
LogP3.40
Rot. Bonds5

About N-(1-benzyl-5-methylpyrazol-3-yl)-3-nitrobenzamide

N-(1-benzyl-5-methylpyrazol-3-yl)-3-nitrobenzamide (PubChem CID 19337445) has the molecular formula C18H16N4O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is N-(1-benzyl-5-methylpyrazol-3-yl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-(1-benzyl-5-methylpyrazol-3-yl)-3-nitrobenzamide
PubChem CID19337445
Molecular FormulaC18H16N4O3
Molecular Weight336.35 g/mol
Exact Mass336.12
IUPAC NameN-(1-benzyl-5-methylpyrazol-3-yl)-3-nitrobenzamide
SMILESCc1cc(NC(=O)c2cccc([N+](=O)[O-])c2)nn1Cc1ccccc1
InChIInChI=1S/C18H16N4O3/c1-13-10-17(20-21(13)12-14-6-3-2-4-7-14)19-18(23)15-8-5-9-16(11-15)22(24)25/h2-11H,12H2,1H3,(H,19,20,23)
InChIKeyVKDHGQICVZRING-UHFFFAOYSA-N
XLogP3.40
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-nitrobenzamide
CID 19345454
N-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[(4-nitrophenoxy)methyl]benzamide
CID 19339553
N-(1-benzyl-5-methylpyrazol-3-yl)-4-nitro-1H-pyrazole-5-carboxamide
CID 19337412
N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-4-nitrobenzamide
CID 19335373
1-(1-benzyl-5-methylpyrazol-3-yl)-3-(4-nitrophenyl)thiourea
CID 19403645
N-(1-benzyl-5-methylpyrazol-3-yl)-3-[(4-ethoxyphenoxy)methyl]benzamide
CID 19337507
N-(1-benzyl-5-methylpyrazol-3-yl)-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide
CID 19337498
N-[1-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-fluorobenzamide
CID 19411471
N-(1-benzyl-5-methylpyrazol-3-yl)-2-(3-methyl-4-nitropyrazol-1-yl)acetamide
CID 19337549
N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-nitrobenzamide
CID 19411783
N-[1-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3,4-dimethylbenzamide
CID 19411607
N-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-3-nitrobenzamide
CID 5151953

Frequently Asked Questions

What is the IUPAC name of N-(1-benzyl-5-methylpyrazol-3-yl)-3-nitrobenzamide?
The IUPAC name of N-(1-benzyl-5-methylpyrazol-3-yl)-3-nitrobenzamide (CID 19337445) is N-(1-benzyl-5-methylpyrazol-3-yl)-3-nitrobenzamide.
What is the SMILES notation for N-(1-benzyl-5-methylpyrazol-3-yl)-3-nitrobenzamide?
The canonical SMILES for N-(1-benzyl-5-methylpyrazol-3-yl)-3-nitrobenzamide is Cc1cc(NC(=O)c2cccc([N+](=O)[O-])c2)nn1Cc1ccccc1.
What is the InChIKey of N-(1-benzyl-5-methylpyrazol-3-yl)-3-nitrobenzamide?
The InChIKey is VKDHGQICVZRING-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3/c1-13-10-17(20-21(13)12-14-6-3-2-4-7-14)19-18(23)15-8-5-9-16(11-15)22(24)25/h2-11H,12H2,1H3,(H,19,20,23).
What are the key properties of N-(1-benzyl-5-methylpyrazol-3-yl)-3-nitrobenzamide?
N-(1-benzyl-5-methylpyrazol-3-yl)-3-nitrobenzamide has a molecular weight of 336.35 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzyl-5-methylpyrazol-3-yl)-3-nitrobenzamide is sourced from PubChem (CID 19337445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).