methyl 4-fluoro-3-[[1-(4-nitrophenyl)pyrazole-4-carbonyl]amino]benzoate

C18H13FN4O5 — CID 78877860

IUPACmethyl 4-fluoro-3-[[1-(4-nitrophenyl)pyrazole-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(F)c(NC(=O)c2cnn(-c3ccc([N+](=O)[O-])cc3)c2)c1
InChIInChI=1S/C18H13FN4O5/c1-28-18(25)11-2-7-15(19)16(8-11)21-17(24)12-9-20-22(10-12)13-3-5-14(6-4-13)23(26)27/h2-10H,1H3,(H,21,24)
InChIKeyROLSRACVNMLCEU-UHFFFAOYSA-N
MW384.32 g/mol
LogP2.96
Rot. Bonds5

About methyl 4-fluoro-3-[[1-(4-nitrophenyl)pyrazole-4-carbonyl]amino]benzoate

methyl 4-fluoro-3-[[1-(4-nitrophenyl)pyrazole-4-carbonyl]amino]benzoate (PubChem CID 78877860) has the molecular formula C18H13FN4O5 and a molecular weight of 384.32 g/mol. Its IUPAC name is methyl 4-fluoro-3-[[1-(4-nitrophenyl)pyrazole-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-fluoro-3-[[1-(4-nitrophenyl)pyrazole-4-carbonyl]amino]benzoate
PubChem CID78877860
Molecular FormulaC18H13FN4O5
Molecular Weight384.32 g/mol
Exact Mass384.09
IUPAC Namemethyl 4-fluoro-3-[[1-(4-nitrophenyl)pyrazole-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(F)c(NC(=O)c2cnn(-c3ccc([N+](=O)[O-])cc3)c2)c1
InChIInChI=1S/C18H13FN4O5/c1-28-18(25)11-2-7-15(19)16(8-11)21-17(24)12-9-20-22(10-12)13-3-5-14(6-4-13)23(26)27/h2-10H,1H3,(H,21,24)
InChIKeyROLSRACVNMLCEU-UHFFFAOYSA-N
XLogP2.96
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.32
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 55784998
N-(5-chloro-2-fluorophenyl)-1-phenylpyrazole-4-carboxamide
CID 95235133
N'-(4-bromobenzoyl)-1-(4-nitrophenyl)pyrazole-4-carbohydrazide
CID 78883917
N-[3-(butanoylamino)phenyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 87026264
N-[4-(azepan-1-yl)phenyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 51117901
N-(2-fluoro-5-nitrophenyl)-4-(methoxymethyl)benzamide
CID 78788740
N-[3-(methylamino)propyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide;hydrochloride
CID 119432211
methyl 4-(4-methylpiperazin-1-yl)-3-[(4-nitrobenzoyl)amino]benzoate
CID 17274872
N-(2-benzyl-5-methylpyrazol-3-yl)-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 55761860
N-(4-chloro-2-fluorophenyl)-4-nitrobenzamide
CID 4173118
N-(2-fluoro-5-nitrophenyl)-3-methoxy-4-methylbenzamide
CID 134044498
1-(4-chlorophenyl)-N-(2,4-dimethoxyphenyl)pyrazole-4-carboxamide
CID 46488849

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-3-[[1-(4-nitrophenyl)pyrazole-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-fluoro-3-[[1-(4-nitrophenyl)pyrazole-4-carbonyl]amino]benzoate (CID 78877860) is methyl 4-fluoro-3-[[1-(4-nitrophenyl)pyrazole-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-fluoro-3-[[1-(4-nitrophenyl)pyrazole-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-fluoro-3-[[1-(4-nitrophenyl)pyrazole-4-carbonyl]amino]benzoate is COC(=O)c1ccc(F)c(NC(=O)c2cnn(-c3ccc([N+](=O)[O-])cc3)c2)c1.
What is the InChIKey of methyl 4-fluoro-3-[[1-(4-nitrophenyl)pyrazole-4-carbonyl]amino]benzoate?
The InChIKey is ROLSRACVNMLCEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN4O5/c1-28-18(25)11-2-7-15(19)16(8-11)21-17(24)12-9-20-22(10-12)13-3-5-14(6-4-13)23(26)27/h2-10H,1H3,(H,21,24).
What are the key properties of methyl 4-fluoro-3-[[1-(4-nitrophenyl)pyrazole-4-carbonyl]amino]benzoate?
methyl 4-fluoro-3-[[1-(4-nitrophenyl)pyrazole-4-carbonyl]amino]benzoate has a molecular weight of 384.32 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-3-[[1-(4-nitrophenyl)pyrazole-4-carbonyl]amino]benzoate is sourced from PubChem (CID 78877860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).