N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-2-nitrobenzamide

C18H16N4O3 — CID 19336158

IUPACN-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-2-nitrobenzamide
SMILESCc1cccc(Cn2cc(NC(=O)c3ccccc3[N+](=O)[O-])cn2)c1
InChIInChI=1S/C18H16N4O3/c1-13-5-4-6-14(9-13)11-21-12-15(10-19-21)20-18(23)16-7-2-3-8-17(16)22(24)25/h2-10,12H,11H2,1H3,(H,20,23)
InChIKeyIRVYEWCFCUBXOV-UHFFFAOYSA-N
MW336.35 g/mol
LogP3.40
Rot. Bonds5

About N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-2-nitrobenzamide

N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-2-nitrobenzamide (PubChem CID 19336158) has the molecular formula C18H16N4O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-2-nitrobenzamide
PubChem CID19336158
Molecular FormulaC18H16N4O3
Molecular Weight336.35 g/mol
Exact Mass336.12
IUPAC NameN-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-2-nitrobenzamide
SMILESCc1cccc(Cn2cc(NC(=O)c3ccccc3[N+](=O)[O-])cn2)c1
InChIInChI=1S/C18H16N4O3/c1-13-5-4-6-14(9-13)11-21-12-15(10-19-21)20-18(23)16-7-2-3-8-17(16)22(24)25/h2-10,12H,11H2,1H3,(H,20,23)
InChIKeyIRVYEWCFCUBXOV-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

1-methyl-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-4-nitropyrazole-5-carboxamide
CID 19478448
2,5-dimethyl-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]benzamide
CID 19336310
N-(1-benzylpyrazol-4-yl)-5-methylsulfanyl-2-nitrobenzamide
CID 55981986
1-ethyl-5-methyl-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]pyrazole-4-carboxamide
CID 19280821
N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-methyl-4-nitrobenzamide
CID 19338191
3-methoxy-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-4-nitro-1H-pyrazole-5-carboxamide
CID 19511058
2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]acetamide
CID 19529423
5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]furan-2-carboxamide
CID 19465212
N-(1-benzylpyrazol-4-yl)-4-chloro-3-nitrobenzamide
CID 19397600
4-cyano-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]benzamide
CID 39853571
1-[(3-methylphenyl)methyl]-4-nitropyrazole
CID 4581447
N-(1-benzylpyrazol-4-yl)-5-nitro-1H-pyrazole-3-carboxamide
CID 135706854

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-2-nitrobenzamide?
The IUPAC name of N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-2-nitrobenzamide (CID 19336158) is N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-2-nitrobenzamide.
What is the SMILES notation for N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-2-nitrobenzamide?
The canonical SMILES for N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-2-nitrobenzamide is Cc1cccc(Cn2cc(NC(=O)c3ccccc3[N+](=O)[O-])cn2)c1.
What is the InChIKey of N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-2-nitrobenzamide?
The InChIKey is IRVYEWCFCUBXOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3/c1-13-5-4-6-14(9-13)11-21-12-15(10-19-21)20-18(23)16-7-2-3-8-17(16)22(24)25/h2-10,12H,11H2,1H3,(H,20,23).
What are the key properties of N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-2-nitrobenzamide?
N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-2-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-[(3-methylphenyl)methyl]pyrazol-4-yl]-2-nitrobenzamide is sourced from PubChem (CID 19336158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).