4-bromo-3-(4-chloro-3-nitrophenyl)-5-(difluoromethoxy)-1-methylpyrazole

C11H7BrClF2N3O3 — CID 18401368

IUPAC4-bromo-3-(4-chloro-3-nitrophenyl)-5-(difluoromethoxy)-1-methylpyrazole
SMILESCn1nc(-c2ccc(Cl)c([N+](=O)[O-])c2)c(Br)c1OC(F)F
InChIInChI=1S/C11H7BrClF2N3O3/c1-17-10(21-11(14)15)8(12)9(16-17)5-2-3-6(13)7(4-5)18(19)20/h2-4,11H,1H3
InChIKeyVJFIPGPZHDKGQT-UHFFFAOYSA-N
MW382.55 g/mol
LogP4.01
Rot. Bonds4

About 4-bromo-3-(4-chloro-3-nitrophenyl)-5-(difluoromethoxy)-1-methylpyrazole

4-bromo-3-(4-chloro-3-nitrophenyl)-5-(difluoromethoxy)-1-methylpyrazole (PubChem CID 18401368) has the molecular formula C11H7BrClF2N3O3 and a molecular weight of 382.55 g/mol. Its IUPAC name is 4-bromo-3-(4-chloro-3-nitrophenyl)-5-(difluoromethoxy)-1-methylpyrazole.

Molecular Properties

Compound Name4-bromo-3-(4-chloro-3-nitrophenyl)-5-(difluoromethoxy)-1-methylpyrazole
PubChem CID18401368
Molecular FormulaC11H7BrClF2N3O3
Molecular Weight382.55 g/mol
Exact Mass380.93
IUPAC Name4-bromo-3-(4-chloro-3-nitrophenyl)-5-(difluoromethoxy)-1-methylpyrazole
SMILESCn1nc(-c2ccc(Cl)c([N+](=O)[O-])c2)c(Br)c1OC(F)F
InChIInChI=1S/C11H7BrClF2N3O3/c1-17-10(21-11(14)15)8(12)9(16-17)5-2-3-6(13)7(4-5)18(19)20/h2-4,11H,1H3
InChIKeyVJFIPGPZHDKGQT-UHFFFAOYSA-N
XLogP4.01
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.55
LogP ≤ 54.01
H-Bond Donors ≤ 50
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

5-[4-bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2,4-dichloroaniline
CID 11257693
5-chloro-4-(4-chloro-3-nitrophenyl)-1-(difluoromethyl)-2-methylimidazole
CID 21266798
propan-2-yl 5-[4-bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2-chloro-4-fluorobenzoate
CID 139886173
1-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]-N-ethoxymethanimine
CID 72747640
1-chloro-5-(difluoromethoxy)-4-methyl-2-nitrobenzene
CID 118850656
3-(5-bromofuran-2-yl)-5-(4-chloro-3-nitrophenyl)-1,2,4-oxadiazole
CID 4916153
(4Z)-2-(4-chloro-3-nitrophenyl)-4-[[2-(difluoromethoxy)phenyl]methylidene]-1,3-oxazol-5-one
CID 9313162
4-chloro-5-(difluoromethoxy)-1-methyl-3-(4-nitropyrazol-1-yl)pyrazole
CID 56619478
5-(4-chloro-3-nitrophenyl)-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
CID 8895254
5-(4-bromophenyl)-2-(4-chloro-3-nitrophenyl)-1H-imidazole
CID 143152406
3-bromo-2-(difluoromethoxy)-1-fluoro-4-nitrobenzene
CID 118836001
1-chloro-2-(difluoromethoxy)-4-methyl-3-nitrobenzene
CID 118811182

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(4-chloro-3-nitrophenyl)-5-(difluoromethoxy)-1-methylpyrazole?
The IUPAC name of 4-bromo-3-(4-chloro-3-nitrophenyl)-5-(difluoromethoxy)-1-methylpyrazole (CID 18401368) is 4-bromo-3-(4-chloro-3-nitrophenyl)-5-(difluoromethoxy)-1-methylpyrazole.
What is the SMILES notation for 4-bromo-3-(4-chloro-3-nitrophenyl)-5-(difluoromethoxy)-1-methylpyrazole?
The canonical SMILES for 4-bromo-3-(4-chloro-3-nitrophenyl)-5-(difluoromethoxy)-1-methylpyrazole is Cn1nc(-c2ccc(Cl)c([N+](=O)[O-])c2)c(Br)c1OC(F)F.
What is the InChIKey of 4-bromo-3-(4-chloro-3-nitrophenyl)-5-(difluoromethoxy)-1-methylpyrazole?
The InChIKey is VJFIPGPZHDKGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrClF2N3O3/c1-17-10(21-11(14)15)8(12)9(16-17)5-2-3-6(13)7(4-5)18(19)20/h2-4,11H,1H3.
What are the key properties of 4-bromo-3-(4-chloro-3-nitrophenyl)-5-(difluoromethoxy)-1-methylpyrazole?
4-bromo-3-(4-chloro-3-nitrophenyl)-5-(difluoromethoxy)-1-methylpyrazole has a molecular weight of 382.55 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(4-chloro-3-nitrophenyl)-5-(difluoromethoxy)-1-methylpyrazole is sourced from PubChem (CID 18401368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).