N-(2-chloro-4-nitrophenyl)-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzamide

C18H14ClN5O5 — CID 23937075

IUPACN-(2-chloro-4-nitrophenyl)-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzamide
SMILESCc1cc([N+](=O)[O-])nn1Cc1ccc(C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)cc1
InChIInChI=1S/C18H14ClN5O5/c1-11-8-17(24(28)29)21-22(11)10-12-2-4-13(5-3-12)18(25)20-16-7-6-14(23(26)27)9-15(16)19/h2-9H,10H2,1H3,(H,20,25)
InChIKeyXCEDUAGSOHEKAX-UHFFFAOYSA-N
MW415.79 g/mol
LogP3.96
Rot. Bonds6

About N-(2-chloro-4-nitrophenyl)-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzamide

N-(2-chloro-4-nitrophenyl)-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzamide (PubChem CID 23937075) has the molecular formula C18H14ClN5O5 and a molecular weight of 415.79 g/mol. Its IUPAC name is N-(2-chloro-4-nitrophenyl)-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-(2-chloro-4-nitrophenyl)-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzamide
PubChem CID23937075
Molecular FormulaC18H14ClN5O5
Molecular Weight415.79 g/mol
Exact Mass415.07
IUPAC NameN-(2-chloro-4-nitrophenyl)-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzamide
SMILESCc1cc([N+](=O)[O-])nn1Cc1ccc(C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)cc1
InChIInChI=1S/C18H14ClN5O5/c1-11-8-17(24(28)29)21-22(11)10-12-2-4-13(5-3-12)18(25)20-16-7-6-14(23(26)27)9-15(16)19/h2-9H,10H2,1H3,(H,20,25)
InChIKeyXCEDUAGSOHEKAX-UHFFFAOYSA-N
XLogP3.96
TPSA133.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.79
LogP ≤ 53.96
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'}

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Related Compounds

N-(2-chloro-4-nitrophenyl)-4-methyl-3-nitrobenzamide
CID 5099855
N-(2-chloro-4-nitrophenyl)-3-methyl-4-nitrobenzamide
CID 4985989
N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-nitrobenzamide
CID 19412026
N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-4-nitrobenzamide
CID 19335373
N-[(E)-(2-hydroxyphenyl)methylideneamino]-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzamide
CID 135650678
N-(2-chloro-5-nitrophenyl)-4-ethylbenzamide
CID 17102145
N-(1-benzyl-5-methylpyrazol-3-yl)-3-nitrobenzamide
CID 19337445
N-[(2-chloro-4-nitrophenyl)carbamothioyl]-4-methylbenzamide
CID 2897777
3,5-dichloro-N-(2-chloro-4-nitrophenyl)-4-ethoxybenzamide
CID 2977495
3-chloro-N-(2-chloro-4-nitrophenyl)-4-hydroxybenzamide
CID 25217158
1-benzyl-N-(2-chloro-4-nitrophenyl)-6-oxopyridine-3-carboxamide
CID 110382697
N-(2-chloro-4-nitrophenyl)pyridine-3-carboxamide
CID 2850411

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-nitrophenyl)-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzamide?
The IUPAC name of N-(2-chloro-4-nitrophenyl)-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzamide (CID 23937075) is N-(2-chloro-4-nitrophenyl)-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzamide.
What is the SMILES notation for N-(2-chloro-4-nitrophenyl)-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzamide?
The canonical SMILES for N-(2-chloro-4-nitrophenyl)-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzamide is Cc1cc([N+](=O)[O-])nn1Cc1ccc(C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)cc1.
What is the InChIKey of N-(2-chloro-4-nitrophenyl)-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzamide?
The InChIKey is XCEDUAGSOHEKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN5O5/c1-11-8-17(24(28)29)21-22(11)10-12-2-4-13(5-3-12)18(25)20-16-7-6-14(23(26)27)9-15(16)19/h2-9H,10H2,1H3,(H,20,25).
What are the key properties of N-(2-chloro-4-nitrophenyl)-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzamide?
N-(2-chloro-4-nitrophenyl)-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzamide has a molecular weight of 415.79 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-nitrophenyl)-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzamide is sourced from PubChem (CID 23937075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).