4-bromo-3-(2,4-dichloro-5-nitrophenyl)-5-(difluoromethoxy)-1-methylpyrazole

C11H6BrCl2F2N3O3 — CID 18401359

IUPAC4-bromo-3-(2,4-dichloro-5-nitrophenyl)-5-(difluoromethoxy)-1-methylpyrazole
SMILESCn1nc(-c2cc([N+](=O)[O-])c(Cl)cc2Cl)c(Br)c1OC(F)F
InChIInChI=1S/C11H6BrCl2F2N3O3/c1-18-10(22-11(15)16)8(12)9(17-18)4-2-7(19(20)21)6(14)3-5(4)13/h2-3,11H,1H3
InChIKeySWIXRDIBUHXAQA-UHFFFAOYSA-N
MW416.99 g/mol
LogP4.67
Rot. Bonds4

About 4-bromo-3-(2,4-dichloro-5-nitrophenyl)-5-(difluoromethoxy)-1-methylpyrazole

4-bromo-3-(2,4-dichloro-5-nitrophenyl)-5-(difluoromethoxy)-1-methylpyrazole (PubChem CID 18401359) has the molecular formula C11H6BrCl2F2N3O3 and a molecular weight of 416.99 g/mol. Its IUPAC name is 4-bromo-3-(2,4-dichloro-5-nitrophenyl)-5-(difluoromethoxy)-1-methylpyrazole.

Molecular Properties

Compound Name4-bromo-3-(2,4-dichloro-5-nitrophenyl)-5-(difluoromethoxy)-1-methylpyrazole
PubChem CID18401359
Molecular FormulaC11H6BrCl2F2N3O3
Molecular Weight416.99 g/mol
Exact Mass414.89
IUPAC Name4-bromo-3-(2,4-dichloro-5-nitrophenyl)-5-(difluoromethoxy)-1-methylpyrazole
SMILESCn1nc(-c2cc([N+](=O)[O-])c(Cl)cc2Cl)c(Br)c1OC(F)F
InChIInChI=1S/C11H6BrCl2F2N3O3/c1-18-10(22-11(15)16)8(12)9(17-18)4-2-7(19(20)21)6(14)3-5(4)13/h2-3,11H,1H3
InChIKeySWIXRDIBUHXAQA-UHFFFAOYSA-N
XLogP4.67
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.99
LogP ≤ 54.67
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-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
4-Bromo-3-(4-chloro-2-fluoro-5-nitrophenyl)-5-(difluoromethoxy)-1-methylpyrazole
CID 11729081
3-(5-amino-2,4-dichlorophenyl)-4-chloro-5-difluoromethoxy-1-methyl-1H-pyrazole
CID 15672098
1-Methyl-5-difluoromethoxy-4-chloro-3-(2-fluoro-4-chloro-5-nitrophenyl)pyrazole
CID 15672337
4-Bromo-3-(4-chloro-2-fluoro-5-methylphenyl)-5-(difluoromethoxy)-1-methylpyrazole
CID 15672348
4-Bromo-3-(2,4-dichlorophenyl)-5-(difluoromethoxy)-1-methylpyrazole
CID 15672365
4-Bromo-3-(2-chloro-3-nitrophenyl)-5-(difluoromethoxy)-1-methylpyrazole
CID 18401355
5-[4-Bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2-chloroaniline
CID 18401360
3-(3-Azido-4-chlorophenyl)-4-bromo-5-(difluoromethoxy)-1-methylpyrazole
CID 18401362

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(2,4-dichloro-5-nitrophenyl)-5-(difluoromethoxy)-1-methylpyrazole?
The IUPAC name of 4-bromo-3-(2,4-dichloro-5-nitrophenyl)-5-(difluoromethoxy)-1-methylpyrazole (CID 18401359) is 4-bromo-3-(2,4-dichloro-5-nitrophenyl)-5-(difluoromethoxy)-1-methylpyrazole.
What is the SMILES notation for 4-bromo-3-(2,4-dichloro-5-nitrophenyl)-5-(difluoromethoxy)-1-methylpyrazole?
The canonical SMILES for 4-bromo-3-(2,4-dichloro-5-nitrophenyl)-5-(difluoromethoxy)-1-methylpyrazole is Cn1nc(-c2cc([N+](=O)[O-])c(Cl)cc2Cl)c(Br)c1OC(F)F.
What is the InChIKey of 4-bromo-3-(2,4-dichloro-5-nitrophenyl)-5-(difluoromethoxy)-1-methylpyrazole?
The InChIKey is SWIXRDIBUHXAQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrCl2F2N3O3/c1-18-10(22-11(15)16)8(12)9(17-18)4-2-7(19(20)21)6(14)3-5(4)13/h2-3,11H,1H3.
What are the key properties of 4-bromo-3-(2,4-dichloro-5-nitrophenyl)-5-(difluoromethoxy)-1-methylpyrazole?
4-bromo-3-(2,4-dichloro-5-nitrophenyl)-5-(difluoromethoxy)-1-methylpyrazole has a molecular weight of 416.99 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(2,4-dichloro-5-nitrophenyl)-5-(difluoromethoxy)-1-methylpyrazole is sourced from PubChem (CID 18401359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).