3-(5-azido-2,4-dichlorophenyl)-4-bromo-5-(difluoromethoxy)-1-methylpyrazole

C11H6BrCl2F2N5O — CID 18401367

IUPAC3-(5-azido-2,4-dichlorophenyl)-4-bromo-5-(difluoromethoxy)-1-methylpyrazole
SMILESCn1nc(-c2cc(N=[N+]=[N-])c(Cl)cc2Cl)c(Br)c1OC(F)F
InChIInChI=1S/C11H6BrCl2F2N5O/c1-21-10(22-11(15)16)8(12)9(19-21)4-2-7(18-20-17)6(14)3-5(4)13/h2-3,11H,1H3
InChIKeyLYWHIDJABLNYPQ-UHFFFAOYSA-N
MW413.01 g/mol
LogP5.70
Rot. Bonds4

About 3-(5-azido-2,4-dichlorophenyl)-4-bromo-5-(difluoromethoxy)-1-methylpyrazole

3-(5-azido-2,4-dichlorophenyl)-4-bromo-5-(difluoromethoxy)-1-methylpyrazole (PubChem CID 18401367) has the molecular formula C11H6BrCl2F2N5O and a molecular weight of 413.01 g/mol. Its IUPAC name is 3-(5-azido-2,4-dichlorophenyl)-4-bromo-5-(difluoromethoxy)-1-methylpyrazole.

Molecular Properties

Compound Name3-(5-azido-2,4-dichlorophenyl)-4-bromo-5-(difluoromethoxy)-1-methylpyrazole
PubChem CID18401367
Molecular FormulaC11H6BrCl2F2N5O
Molecular Weight413.01 g/mol
Exact Mass410.91
IUPAC Name3-(5-azido-2,4-dichlorophenyl)-4-bromo-5-(difluoromethoxy)-1-methylpyrazole
SMILESCn1nc(-c2cc(N=[N+]=[N-])c(Cl)cc2Cl)c(Br)c1OC(F)F
InChIInChI=1S/C11H6BrCl2F2N5O/c1-21-10(22-11(15)16)8(12)9(19-21)4-2-7(18-20-17)6(14)3-5(4)13/h2-3,11H,1H3
InChIKeyLYWHIDJABLNYPQ-UHFFFAOYSA-N
XLogP5.70
TPSA75.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.01
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

5-[4-Bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2-chloro-4-fluoroaniline
CID 10948671
4-Bromo-3-(4-chloro-2-fluorophenyl)-5-(difluoromethoxy)-1-methylpyrazole
CID 11013698
3-(5-Azido-4-chloro-2-fluorophenyl)-4-bromo-5-(difluoromethoxy)-1-methylpyrazole
CID 11069323
4,6-Dichloro-3-(4-bromo-5-difluoromethoxy-1-methyl-1h-pyrazol-3-yl)aniline
CID 11257693
1-Methyl-5-difluoromethoxy-4-chloro-3-(2-fluoro-4-chloro-5-aminophenyl)pyrazole
CID 11427347
4-Bromo-3-(4-chloro-2-fluoro-5-nitrophenyl)-5-(difluoromethoxy)-1-methylpyrazole
CID 11729081
3-[5-(Bromomethyl)-4-chloro-2-fluorophenyl]-4-chloro-5-(difluoromethoxy)-1-methylpyrazole
CID 15030569
4-chloro-3-(4-chloro-5-dibromomethyl-2-fluorophenyl)-5-difluoromethoxy-1-methyl-1H-pyrazole
CID 15030570
3-(5-dibromomethyl-2,4-dichlorophenyl)-4-chloro-5-difluoromethoxy-1-methyl-1H-pyrazole
CID 15030571
3-(4-Chlorophenyl)-5-difluoromethoxy-1-methyl-1H-pyrazole
CID 15220184
3-(3-Bromomethyl-4-chlorophenyl)-4-chloro-5-difluoromethoxy-1-methyl-1H-pyrazole
CID 15220187
3-(3-dibromomethyl-4-chloro-phenyl)-4-chloro-5-difluoromethoxy-1-methyl-1H-pyrazole
CID 15220188

Frequently Asked Questions

What is the IUPAC name of 3-(5-azido-2,4-dichlorophenyl)-4-bromo-5-(difluoromethoxy)-1-methylpyrazole?
The IUPAC name of 3-(5-azido-2,4-dichlorophenyl)-4-bromo-5-(difluoromethoxy)-1-methylpyrazole (CID 18401367) is 3-(5-azido-2,4-dichlorophenyl)-4-bromo-5-(difluoromethoxy)-1-methylpyrazole.
What is the SMILES notation for 3-(5-azido-2,4-dichlorophenyl)-4-bromo-5-(difluoromethoxy)-1-methylpyrazole?
The canonical SMILES for 3-(5-azido-2,4-dichlorophenyl)-4-bromo-5-(difluoromethoxy)-1-methylpyrazole is Cn1nc(-c2cc(N=[N+]=[N-])c(Cl)cc2Cl)c(Br)c1OC(F)F.
What is the InChIKey of 3-(5-azido-2,4-dichlorophenyl)-4-bromo-5-(difluoromethoxy)-1-methylpyrazole?
The InChIKey is LYWHIDJABLNYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrCl2F2N5O/c1-21-10(22-11(15)16)8(12)9(19-21)4-2-7(18-20-17)6(14)3-5(4)13/h2-3,11H,1H3.
What are the key properties of 3-(5-azido-2,4-dichlorophenyl)-4-bromo-5-(difluoromethoxy)-1-methylpyrazole?
3-(5-azido-2,4-dichlorophenyl)-4-bromo-5-(difluoromethoxy)-1-methylpyrazole has a molecular weight of 413.01 g/mol, XLogP of 5.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-azido-2,4-dichlorophenyl)-4-bromo-5-(difluoromethoxy)-1-methylpyrazole is sourced from PubChem (CID 18401367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).