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

C20H18Cl2N4O4 — CID 19411822

IUPACN-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C(=O)Nc2c(C)nn(Cc3ccc(Cl)c(Cl)c3)c2C)cc1[N+](=O)[O-]
InChIInChI=1S/C20H18Cl2N4O4/c1-11-19(12(2)25(24-11)10-13-4-6-15(21)16(22)8-13)23-20(27)14-5-7-18(30-3)17(9-14)26(28)29/h4-9H,10H2,1-3H3,(H,23,27)
InChIKeyVSJRMISVKRSDPU-UHFFFAOYSA-N
MW449.29 g/mol
LogP5.02
Rot. Bonds6

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

N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-methoxy-3-nitrobenzamide (PubChem CID 19411822) has the molecular formula C20H18Cl2N4O4 and a molecular weight of 449.29 g/mol. Its IUPAC name is N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-methoxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-methoxy-3-nitrobenzamide
PubChem CID19411822
Molecular FormulaC20H18Cl2N4O4
Molecular Weight449.29 g/mol
Exact Mass448.07
IUPAC NameN-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C(=O)Nc2c(C)nn(Cc3ccc(Cl)c(Cl)c3)c2C)cc1[N+](=O)[O-]
InChIInChI=1S/C20H18Cl2N4O4/c1-11-19(12(2)25(24-11)10-13-4-6-15(21)16(22)8-13)23-20(27)14-5-7-18(30-3)17(9-14)26(28)29/h4-9H,10H2,1-3H3,(H,23,27)
InChIKeyVSJRMISVKRSDPU-UHFFFAOYSA-N
XLogP5.02
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.29
LogP ≤ 55.02
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-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-nitrobenzamide
CID 19412026
N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-nitrobenzamide
CID 19411783
N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,4-diethoxybenzamide
CID 19411767
N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,4-dimethoxybenzamide
CID 19341334
N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(4-nitrophenoxy)methyl]benzamide
CID 19411916
4-[(2,4-dichlorophenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 19411842
N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide
CID 19411929
N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propanamide
CID 19411922
N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-nitrobenzamide
CID 17088718
4-(chloromethyl)-1-[(4-methoxy-3-nitrophenyl)methyl]-3,5-dimethylpyrazole
CID 43648184
N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3,5-dinitrobenzamide
CID 19337878
3-[(2-bromophenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 19411839

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-methoxy-3-nitrobenzamide?
The IUPAC name of N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-methoxy-3-nitrobenzamide (CID 19411822) is N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-methoxy-3-nitrobenzamide.
What is the SMILES notation for N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-methoxy-3-nitrobenzamide?
The canonical SMILES for N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-methoxy-3-nitrobenzamide is COc1ccc(C(=O)Nc2c(C)nn(Cc3ccc(Cl)c(Cl)c3)c2C)cc1[N+](=O)[O-].
What is the InChIKey of N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-methoxy-3-nitrobenzamide?
The InChIKey is VSJRMISVKRSDPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N4O4/c1-11-19(12(2)25(24-11)10-13-4-6-15(21)16(22)8-13)23-20(27)14-5-7-18(30-3)17(9-14)26(28)29/h4-9H,10H2,1-3H3,(H,23,27).
What are the key properties of N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-methoxy-3-nitrobenzamide?
N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-methoxy-3-nitrobenzamide has a molecular weight of 449.29 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-methoxy-3-nitrobenzamide is sourced from PubChem (CID 19411822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).