N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-4-chloro-2-nitrobenzamide

C24H19ClN4O3 — CID 46508773

IUPACN-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-4-chloro-2-nitrobenzamide
SMILESO=C(NCc1cn(Cc2ccccc2)nc1-c1ccccc1)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C24H19ClN4O3/c25-20-11-12-21(22(13-20)29(31)32)24(30)26-14-19-16-28(15-17-7-3-1-4-8-17)27-23(19)18-9-5-2-6-10-18/h1-13,16H,14-15H2,(H,26,30)
InChIKeyMNPBPXKCEDFEKO-UHFFFAOYSA-N
MW446.89 g/mol
LogP5.09
Rot. Bonds7

About N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-4-chloro-2-nitrobenzamide

N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-4-chloro-2-nitrobenzamide (PubChem CID 46508773) has the molecular formula C24H19ClN4O3 and a molecular weight of 446.89 g/mol. Its IUPAC name is N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-4-chloro-2-nitrobenzamide.

Molecular Properties

Compound NameN-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-4-chloro-2-nitrobenzamide
PubChem CID46508773
Molecular FormulaC24H19ClN4O3
Molecular Weight446.89 g/mol
Exact Mass446.11
IUPAC NameN-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-4-chloro-2-nitrobenzamide
SMILESO=C(NCc1cn(Cc2ccccc2)nc1-c1ccccc1)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C24H19ClN4O3/c25-20-11-12-21(22(13-20)29(31)32)24(30)26-14-19-16-28(15-17-7-3-1-4-8-17)27-23(19)18-9-5-2-6-10-18/h1-13,16H,14-15H2,(H,26,30)
InChIKeyMNPBPXKCEDFEKO-UHFFFAOYSA-N
XLogP5.09
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.89
LogP ≤ 55.09
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-benzyl-3-phenylpyrazol-4-yl)methyl]-2-nitrobenzamide
CID 25488874
N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-2-chloro-6-fluorobenzamide
CID 46553209
N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-2-(4-chlorophenyl)sulfonylacetamide
CID 24617701
N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]pyridine-4-carboxamide
CID 26117299
N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-2-(tetrazol-1-yl)benzamide
CID 24668798
N-[2-[(1-benzyl-3-phenylpyrazol-4-yl)methylamino]-2-oxoethyl]-4-chloropyridine-2-carboxamide
CID 24610565
4-[(1-benzyl-3-phenylpyrazol-4-yl)methylamino]-N-cyclopropyl-3-nitrobenzamide
CID 42063019
N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-5-methylthiophene-2-carboxamide
CID 26117322
N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]cyclopropanecarboxamide
CID 17454174
4-acetyl-N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-1H-pyrrole-2-carboxamide
CID 24616530
N-[[4-(aminomethyl)phenyl]methyl]-1-benzyl-3-phenylpyrazole-4-carboxamide
CID 90280333
1-benzyl-N-[(2-fluorophenyl)methyl]-3-(3-methoxyphenyl)pyrazole-4-carboxamide
CID 27514913

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-4-chloro-2-nitrobenzamide?
The IUPAC name of N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-4-chloro-2-nitrobenzamide (CID 46508773) is N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-4-chloro-2-nitrobenzamide.
What is the SMILES notation for N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-4-chloro-2-nitrobenzamide?
The canonical SMILES for N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-4-chloro-2-nitrobenzamide is O=C(NCc1cn(Cc2ccccc2)nc1-c1ccccc1)c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-4-chloro-2-nitrobenzamide?
The InChIKey is MNPBPXKCEDFEKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN4O3/c25-20-11-12-21(22(13-20)29(31)32)24(30)26-14-19-16-28(15-17-7-3-1-4-8-17)27-23(19)18-9-5-2-6-10-18/h1-13,16H,14-15H2,(H,26,30).
What are the key properties of N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-4-chloro-2-nitrobenzamide?
N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-4-chloro-2-nitrobenzamide has a molecular weight of 446.89 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-4-chloro-2-nitrobenzamide is sourced from PubChem (CID 46508773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).