N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide

C23H25FN4O6 — CID 55592791

IUPACN-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
SMILESCOCCOc1cc([N+](=O)[O-])c(C(=O)NC(C)c2cnn(-c3ccc(F)cc3)c2C)cc1OC
InChIInChI=1S/C23H25FN4O6/c1-14(19-13-25-27(15(19)2)17-7-5-16(24)6-8-17)26-23(29)18-11-21(33-4)22(34-10-9-32-3)12-20(18)28(30)31/h5-8,11-14H,9-10H2,1-4H3,(H,26,29)
InChIKeyWPOMCIWKICOFHD-UHFFFAOYSA-N
MW472.47 g/mol
LogP3.75
Rot. Bonds10

About N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide

N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide (PubChem CID 55592791) has the molecular formula C23H25FN4O6 and a molecular weight of 472.47 g/mol. Its IUPAC name is N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide.

Molecular Properties

Compound NameN-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
PubChem CID55592791
Molecular FormulaC23H25FN4O6
Molecular Weight472.47 g/mol
Exact Mass472.18
IUPAC NameN-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
SMILESCOCCOc1cc([N+](=O)[O-])c(C(=O)NC(C)c2cnn(-c3ccc(F)cc3)c2C)cc1OC
InChIInChI=1S/C23H25FN4O6/c1-14(19-13-25-27(15(19)2)17-7-5-16(24)6-8-17)26-23(29)18-11-21(33-4)22(34-10-9-32-3)12-20(18)28(30)31/h5-8,11-14H,9-10H2,1-4H3,(H,26,29)
InChIKeyWPOMCIWKICOFHD-UHFFFAOYSA-N
XLogP3.75
TPSA117.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.47
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-2-nitrobenzamide
CID 55578069
5-methoxy-4-(2-methoxyethoxy)-2-nitro-N-[1-(4-propan-2-ylphenyl)ethyl]benzamide
CID 46585062
4-(2-amino-2-oxoethoxy)-N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-3-methoxybenzamide
CID 55617179
N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-5-nitrofuran-2-carboxamide
CID 47024710
1-(4-fluorophenyl)-N-[1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]-5-methylpyrazole-4-carboxamide
CID 46414979
4-ethoxy-5-methoxy-2-nitro-N-(1-phenylethyl)benzamide
CID 51217068
N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 55578970
N-[1-[2-(difluoromethoxy)phenyl]propyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
CID 55673054
N-[1-(2,4-dichlorophenyl)ethyl]-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 46654233
5-methoxy-4-(2-methoxyethoxy)-N-(6-methyl-2-pyridinyl)-2-nitrobenzamide
CID 17429492
N-[1-(4-ethylphenyl)-2-methylpropyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
CID 55466175
1-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]ethanone
CID 10539898

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide?
The IUPAC name of N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide (CID 55592791) is N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide.
What is the SMILES notation for N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide?
The canonical SMILES for N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide is COCCOc1cc([N+](=O)[O-])c(C(=O)NC(C)c2cnn(-c3ccc(F)cc3)c2C)cc1OC.
What is the InChIKey of N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide?
The InChIKey is WPOMCIWKICOFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O6/c1-14(19-13-25-27(15(19)2)17-7-5-16(24)6-8-17)26-23(29)18-11-21(33-4)22(34-10-9-32-3)12-20(18)28(30)31/h5-8,11-14H,9-10H2,1-4H3,(H,26,29).
What are the key properties of N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide?
N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide has a molecular weight of 472.47 g/mol, XLogP of 3.75, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide is sourced from PubChem (CID 55592791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).