N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4-methoxy-3-nitrobenzamide

C18H14ClFN4O4 — CID 19409123

IUPACN-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C(=O)Nc2nn(Cc3ccc(F)cc3)cc2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C18H14ClFN4O4/c1-28-16-7-4-12(8-15(16)24(26)27)18(25)21-17-14(19)10-23(22-17)9-11-2-5-13(20)6-3-11/h2-8,10H,9H2,1H3,(H,21,22,25)
InChIKeyXMSQEXJIAHGKQF-UHFFFAOYSA-N
MW404.79 g/mol
LogP3.89
Rot. Bonds6

About N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4-methoxy-3-nitrobenzamide

N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4-methoxy-3-nitrobenzamide (PubChem CID 19409123) has the molecular formula C18H14ClFN4O4 and a molecular weight of 404.79 g/mol. Its IUPAC name is N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4-methoxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4-methoxy-3-nitrobenzamide
PubChem CID19409123
Molecular FormulaC18H14ClFN4O4
Molecular Weight404.79 g/mol
Exact Mass404.07
IUPAC NameN-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C(=O)Nc2nn(Cc3ccc(F)cc3)cc2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C18H14ClFN4O4/c1-28-16-7-4-12(8-15(16)24(26)27)18(25)21-17-14(19)10-23(22-17)9-11-2-5-13(20)6-3-11/h2-8,10H,9H2,1H3,(H,21,22,25)
InChIKeyXMSQEXJIAHGKQF-UHFFFAOYSA-N
XLogP3.89
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.79
LogP ≤ 53.89
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-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3,4-dimethoxybenzamide
CID 19409221
N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4-(difluoromethoxy)-3-methoxybenzamide
CID 19409168
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-methoxy-3-nitrobenzamide
CID 19287050
N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-fluorobenzamide
CID 19409129
N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[(4-methyl-2-nitrophenoxy)methyl]benzamide
CID 19398758
N-(1-benzyl-4-chloropyrazol-3-yl)-3-[(2-methoxyphenoxy)methyl]benzamide
CID 19400684
N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4-(difluoromethoxy)benzamide
CID 19409145
N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-methoxy-3-nitrobenzamide
CID 19411822
N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4-cyanobenzamide
CID 39853512
4-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19409199
N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-1-ethyl-4-nitropyrazole-3-carboxamide
CID 19263126
N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(2-chloro-4-nitrophenoxy)methyl]benzamide
CID 19407311

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4-methoxy-3-nitrobenzamide?
The IUPAC name of N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4-methoxy-3-nitrobenzamide (CID 19409123) is N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4-methoxy-3-nitrobenzamide.
What is the SMILES notation for N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4-methoxy-3-nitrobenzamide?
The canonical SMILES for N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4-methoxy-3-nitrobenzamide is COc1ccc(C(=O)Nc2nn(Cc3ccc(F)cc3)cc2Cl)cc1[N+](=O)[O-].
What is the InChIKey of N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4-methoxy-3-nitrobenzamide?
The InChIKey is XMSQEXJIAHGKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN4O4/c1-28-16-7-4-12(8-15(16)24(26)27)18(25)21-17-14(19)10-23(22-17)9-11-2-5-13(20)6-3-11/h2-8,10H,9H2,1H3,(H,21,22,25).
What are the key properties of N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4-methoxy-3-nitrobenzamide?
N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4-methoxy-3-nitrobenzamide has a molecular weight of 404.79 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4-methoxy-3-nitrobenzamide is sourced from PubChem (CID 19409123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).