N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-4-methoxy-3-nitrobenzamide

C19H16Cl2N4O4 — CID 19337178

IUPACN-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C(=O)Nc2cc(C)n(Cc3ccc(Cl)cc3Cl)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H16Cl2N4O4/c1-11-7-18(23-24(11)10-13-3-5-14(20)9-15(13)21)22-19(26)12-4-6-17(29-2)16(8-12)25(27)28/h3-9H,10H2,1-2H3,(H,22,23,26)
InChIKeyYRIHXQPDAUTWCS-UHFFFAOYSA-N
MW435.27 g/mol
LogP4.72
Rot. Bonds6

About N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-4-methoxy-3-nitrobenzamide

N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-4-methoxy-3-nitrobenzamide (PubChem CID 19337178) has the molecular formula C19H16Cl2N4O4 and a molecular weight of 435.27 g/mol. Its IUPAC name is N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-4-methoxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-4-methoxy-3-nitrobenzamide
PubChem CID19337178
Molecular FormulaC19H16Cl2N4O4
Molecular Weight435.27 g/mol
Exact Mass434.05
IUPAC NameN-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C(=O)Nc2cc(C)n(Cc3ccc(Cl)cc3Cl)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H16Cl2N4O4/c1-11-7-18(23-24(11)10-13-3-5-14(20)9-15(13)21)22-19(26)12-4-6-17(29-2)16(8-12)25(27)28/h3-9H,10H2,1-2H3,(H,22,23,26)
InChIKeyYRIHXQPDAUTWCS-UHFFFAOYSA-N
XLogP4.72
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.27
LogP ≤ 54.72
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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Related Compounds

N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-4-methoxybenzamide
CID 19337185
N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-2,3,4-trimethoxybenzamide
CID 19337333
4-[(2,4-dichlorophenoxy)methyl]-N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]benzamide
CID 19337198
4-methoxy-N-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-3-nitrobenzamide
CID 19345809
N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-4-ethoxybenzamide
CID 19337140
N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-methyl-3-nitrobenzamide
CID 19345270
N-(2,4-dichlorophenyl)-4-methoxy-3-nitrobenzamide
CID 711542
N-(5-chloro-2-methylphenyl)-4-methoxy-3-nitrobenzamide
CID 2268452
3-[(4-chlorophenoxy)methyl]-N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-4-methoxybenzamide
CID 19335177
N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-4-nitrobenzamide
CID 19335373
2-(4-chlorobenzoyl)-N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]benzamide
CID 19337335
N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-5-methyl-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
CID 19442615

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-4-methoxy-3-nitrobenzamide?
The IUPAC name of N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-4-methoxy-3-nitrobenzamide (CID 19337178) is N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-4-methoxy-3-nitrobenzamide.
What is the SMILES notation for N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-4-methoxy-3-nitrobenzamide?
The canonical SMILES for N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-4-methoxy-3-nitrobenzamide is COc1ccc(C(=O)Nc2cc(C)n(Cc3ccc(Cl)cc3Cl)n2)cc1[N+](=O)[O-].
What is the InChIKey of N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-4-methoxy-3-nitrobenzamide?
The InChIKey is YRIHXQPDAUTWCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N4O4/c1-11-7-18(23-24(11)10-13-3-5-14(20)9-15(13)21)22-19(26)12-4-6-17(29-2)16(8-12)25(27)28/h3-9H,10H2,1-2H3,(H,22,23,26).
What are the key properties of N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-4-methoxy-3-nitrobenzamide?
N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-4-methoxy-3-nitrobenzamide has a molecular weight of 435.27 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-4-methoxy-3-nitrobenzamide is sourced from PubChem (CID 19337178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).