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

C18H14Cl2N4O3 — CID 19345270

IUPACN-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)Nc2ccn(Cc3ccc(Cl)cc3Cl)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H14Cl2N4O3/c1-11-2-3-12(8-16(11)24(26)27)18(25)21-17-6-7-23(22-17)10-13-4-5-14(19)9-15(13)20/h2-9H,10H2,1H3,(H,21,22,25)
InChIKeyGACHBMXGSAVKLG-UHFFFAOYSA-N
MW405.24 g/mol
LogP4.71
Rot. Bonds5

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

N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-methyl-3-nitrobenzamide (PubChem CID 19345270) has the molecular formula C18H14Cl2N4O3 and a molecular weight of 405.24 g/mol. Its IUPAC name is N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-methyl-3-nitrobenzamide
PubChem CID19345270
Molecular FormulaC18H14Cl2N4O3
Molecular Weight405.24 g/mol
Exact Mass404.04
IUPAC NameN-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)Nc2ccn(Cc3ccc(Cl)cc3Cl)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H14Cl2N4O3/c1-11-2-3-12(8-16(11)24(26)27)18(25)21-17-6-7-23(22-17)10-13-4-5-14(19)9-15(13)20/h2-9H,10H2,1H3,(H,21,22,25)
InChIKeyGACHBMXGSAVKLG-UHFFFAOYSA-N
XLogP4.71
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.24
LogP ≤ 54.71
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-[(3-chlorophenyl)methyl]pyrazol-3-yl]-4-methyl-3-nitrobenzamide
CID 19403098
N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
CID 19347058
N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-4-methoxy-3-nitrobenzamide
CID 19337178
N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3,5-dimethoxybenzamide
CID 19345356
2-[3-[[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid
CID 19500207
1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-methylphenyl)urea
CID 17380831
N-(4-chlorophenyl)-4-methyl-3-nitrobenzamide
CID 711327
4-[[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 19498642
N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]pyridine-2-carboxamide
CID 35537616
N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-methoxy-3-nitrobenzamide
CID 19285871
N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-[(4-methoxyphenoxy)methyl]benzamide
CID 19345330
N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-nitrobenzamide
CID 17285370

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-methyl-3-nitrobenzamide?
The IUPAC name of N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-methyl-3-nitrobenzamide (CID 19345270) is N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-methyl-3-nitrobenzamide is Cc1ccc(C(=O)Nc2ccn(Cc3ccc(Cl)cc3Cl)n2)cc1[N+](=O)[O-].
What is the InChIKey of N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-methyl-3-nitrobenzamide?
The InChIKey is GACHBMXGSAVKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N4O3/c1-11-2-3-12(8-16(11)24(26)27)18(25)21-17-6-7-23(22-17)10-13-4-5-14(19)9-15(13)20/h2-9H,10H2,1H3,(H,21,22,25).
What are the key properties of N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-methyl-3-nitrobenzamide?
N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-methyl-3-nitrobenzamide has a molecular weight of 405.24 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 19345270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).