4-(2-chloro-5-fluoro-4-nitrophenoxy)-1-[(4-methoxyphenyl)methyl]-3-methylpyrazole

C18H15ClFN3O4 — CID 141188351

IUPAC4-(2-chloro-5-fluoro-4-nitrophenoxy)-1-[(4-methoxyphenyl)methyl]-3-methylpyrazole
SMILESCOc1ccc(Cn2cc(Oc3cc(F)c([N+](=O)[O-])cc3Cl)c(C)n2)cc1
InChIInChI=1S/C18H15ClFN3O4/c1-11-18(27-17-8-15(20)16(23(24)25)7-14(17)19)10-22(21-11)9-12-3-5-13(26-2)6-4-12/h3-8,10H,9H2,1-2H3
InChIKeyXPSSQEURAIUBMG-UHFFFAOYSA-N
MW391.79 g/mol
LogP4.74
Rot. Bonds6

About 4-(2-chloro-5-fluoro-4-nitrophenoxy)-1-[(4-methoxyphenyl)methyl]-3-methylpyrazole

4-(2-chloro-5-fluoro-4-nitrophenoxy)-1-[(4-methoxyphenyl)methyl]-3-methylpyrazole (PubChem CID 141188351) has the molecular formula C18H15ClFN3O4 and a molecular weight of 391.79 g/mol. Its IUPAC name is 4-(2-chloro-5-fluoro-4-nitrophenoxy)-1-[(4-methoxyphenyl)methyl]-3-methylpyrazole.

Molecular Properties

Compound Name4-(2-chloro-5-fluoro-4-nitrophenoxy)-1-[(4-methoxyphenyl)methyl]-3-methylpyrazole
PubChem CID141188351
Molecular FormulaC18H15ClFN3O4
Molecular Weight391.79 g/mol
Exact Mass391.07
IUPAC Name4-(2-chloro-5-fluoro-4-nitrophenoxy)-1-[(4-methoxyphenyl)methyl]-3-methylpyrazole
SMILESCOc1ccc(Cn2cc(Oc3cc(F)c([N+](=O)[O-])cc3Cl)c(C)n2)cc1
InChIInChI=1S/C18H15ClFN3O4/c1-11-18(27-17-8-15(20)16(23(24)25)7-14(17)19)10-22(21-11)9-12-3-5-13(26-2)6-4-12/h3-8,10H,9H2,1-2H3
InChIKeyXPSSQEURAIUBMG-UHFFFAOYSA-N
XLogP4.74
TPSA79.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.79
LogP ≤ 54.74
H-Bond Donors ≤ 50
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

1-[(4-methoxyphenyl)methyl]-3-methyl-4-(4-nitrophenoxy)pyrazole
CID 174580999
1-[(4-methoxyphenyl)methyl]-3-methyl-4-(2-methyl-4-nitrophenoxy)pyrazole
CID 151073925
1-[(4-methoxyphenyl)methyl]-4-nitro-3-(trifluoromethyl)pyrazole
CID 118678592
1-[(4-fluorophenyl)methyl]-3-methyl-4-nitropyrazole
CID 75500187
6-chloro-2-[(4-chlorophenyl)methyl]-5-nitroindazole
CID 59148050
3-bromo-4-fluoro-1-[(4-methoxyphenyl)methyl]pyrazole
CID 118618664
4-chloro-2-[(4-methoxyphenyl)methoxy]-1-nitrobenzene
CID 78976835
4-chloro-1-[(3,4-difluorophenyl)methyl]-3-nitropyrazole
CID 82930503
4-chloro-1-[(4-chloro-3-fluorophenyl)methyl]-3-nitropyrazole
CID 107885716
1-chloro-4-[(4-methoxyphenyl)methoxy]-2-nitrobenzene
CID 10661416
3-amino-1-[(4-methoxyphenyl)methyl]pyrazole-4-carbaldehyde
CID 138111408
7-chloro-5-(2,6-difluorophenyl)-2-[(4-methoxyphenyl)methyl]pyrazolo[4,3-d]pyrimidine
CID 86675306

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-5-fluoro-4-nitrophenoxy)-1-[(4-methoxyphenyl)methyl]-3-methylpyrazole?
The IUPAC name of 4-(2-chloro-5-fluoro-4-nitrophenoxy)-1-[(4-methoxyphenyl)methyl]-3-methylpyrazole (CID 141188351) is 4-(2-chloro-5-fluoro-4-nitrophenoxy)-1-[(4-methoxyphenyl)methyl]-3-methylpyrazole.
What is the SMILES notation for 4-(2-chloro-5-fluoro-4-nitrophenoxy)-1-[(4-methoxyphenyl)methyl]-3-methylpyrazole?
The canonical SMILES for 4-(2-chloro-5-fluoro-4-nitrophenoxy)-1-[(4-methoxyphenyl)methyl]-3-methylpyrazole is COc1ccc(Cn2cc(Oc3cc(F)c([N+](=O)[O-])cc3Cl)c(C)n2)cc1.
What is the InChIKey of 4-(2-chloro-5-fluoro-4-nitrophenoxy)-1-[(4-methoxyphenyl)methyl]-3-methylpyrazole?
The InChIKey is XPSSQEURAIUBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFN3O4/c1-11-18(27-17-8-15(20)16(23(24)25)7-14(17)19)10-22(21-11)9-12-3-5-13(26-2)6-4-12/h3-8,10H,9H2,1-2H3.
What are the key properties of 4-(2-chloro-5-fluoro-4-nitrophenoxy)-1-[(4-methoxyphenyl)methyl]-3-methylpyrazole?
4-(2-chloro-5-fluoro-4-nitrophenoxy)-1-[(4-methoxyphenyl)methyl]-3-methylpyrazole has a molecular weight of 391.79 g/mol, XLogP of 4.74, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-5-fluoro-4-nitrophenoxy)-1-[(4-methoxyphenyl)methyl]-3-methylpyrazole is sourced from PubChem (CID 141188351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).