3-(5-azido-4-chloro-2-fluorophenyl)-4-bromo-5-(difluoromethoxy)-1-methylpyrazole

C11H6BrClF3N5O — CID 11069323

IUPAC3-(5-azido-4-chloro-2-fluorophenyl)-4-bromo-5-(difluoromethoxy)-1-methylpyrazole
SMILESCn1nc(-c2cc(N=[N+]=[N-])c(Cl)cc2F)c(Br)c1OC(F)F
InChIInChI=1S/C11H6BrClF3N5O/c1-21-10(22-11(15)16)8(12)9(19-21)4-2-7(18-20-17)5(13)3-6(4)14/h2-3,11H,1H3
InChIKeyCBGBWKIUCNTPKB-UHFFFAOYSA-N
MW396.55 g/mol
LogP5.19
Rot. Bonds4

About 3-(5-azido-4-chloro-2-fluorophenyl)-4-bromo-5-(difluoromethoxy)-1-methylpyrazole

3-(5-azido-4-chloro-2-fluorophenyl)-4-bromo-5-(difluoromethoxy)-1-methylpyrazole (PubChem CID 11069323) has the molecular formula C11H6BrClF3N5O and a molecular weight of 396.55 g/mol. Its IUPAC name is 3-(5-azido-4-chloro-2-fluorophenyl)-4-bromo-5-(difluoromethoxy)-1-methylpyrazole.

Molecular Properties

Compound Name3-(5-azido-4-chloro-2-fluorophenyl)-4-bromo-5-(difluoromethoxy)-1-methylpyrazole
PubChem CID11069323
Molecular FormulaC11H6BrClF3N5O
Molecular Weight396.55 g/mol
Exact Mass394.94
IUPAC Name3-(5-azido-4-chloro-2-fluorophenyl)-4-bromo-5-(difluoromethoxy)-1-methylpyrazole
SMILESCn1nc(-c2cc(N=[N+]=[N-])c(Cl)cc2F)c(Br)c1OC(F)F
InChIInChI=1S/C11H6BrClF3N5O/c1-21-10(22-11(15)16)8(12)9(19-21)4-2-7(18-20-17)5(13)3-6(4)14/h2-3,11H,1H3
InChIKeyCBGBWKIUCNTPKB-UHFFFAOYSA-N
XLogP5.19
TPSA75.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.55
LogP ≤ 55.19
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

propan-2-yl 5-[4-bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2-chloro-4-fluorobenzoate
CID 139886173
5-[4-bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2,4-dichloroaniline
CID 11257693
N-[[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenyl]methylidene]hydroxylamine
CID 139754448
4-chloro-3-[4-chloro-5-(2-chloroethenyl)-2-fluorophenyl]-5-(difluoromethoxy)-1-methylpyrazole
CID 173324438
1-azido-2-chloro-4-fluoro-5-methylbenzene
CID 130520816
4-chloro-3-(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-5-(difluoromethoxy)-1-methylpyrazole
CID 15672198
4-bromo-3-(4-chloro-3-nitrophenyl)-5-(difluoromethoxy)-1-methylpyrazole
CID 18401368
2-(5-azido-4-chloro-2-fluorophenyl)-3-chloro-5-(trifluoromethyl)pyridine
CID 22466148
4-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-5-fluoro-2-methylsulfanylbenzonitrile
CID 54428190
4-chloro-7-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-6-fluoro-2-methyl-1,3-benzoxazole
CID 22491739
ethyl 2-[4-[5-[4-bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluoro-2-isocyanophenoxy]phenoxy]propanoate
CID 18339671
3-chloro-4-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenol
CID 137317051

Frequently Asked Questions

What is the IUPAC name of 3-(5-azido-4-chloro-2-fluorophenyl)-4-bromo-5-(difluoromethoxy)-1-methylpyrazole?
The IUPAC name of 3-(5-azido-4-chloro-2-fluorophenyl)-4-bromo-5-(difluoromethoxy)-1-methylpyrazole (CID 11069323) is 3-(5-azido-4-chloro-2-fluorophenyl)-4-bromo-5-(difluoromethoxy)-1-methylpyrazole.
What is the SMILES notation for 3-(5-azido-4-chloro-2-fluorophenyl)-4-bromo-5-(difluoromethoxy)-1-methylpyrazole?
The canonical SMILES for 3-(5-azido-4-chloro-2-fluorophenyl)-4-bromo-5-(difluoromethoxy)-1-methylpyrazole is Cn1nc(-c2cc(N=[N+]=[N-])c(Cl)cc2F)c(Br)c1OC(F)F.
What is the InChIKey of 3-(5-azido-4-chloro-2-fluorophenyl)-4-bromo-5-(difluoromethoxy)-1-methylpyrazole?
The InChIKey is CBGBWKIUCNTPKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrClF3N5O/c1-21-10(22-11(15)16)8(12)9(19-21)4-2-7(18-20-17)5(13)3-6(4)14/h2-3,11H,1H3.
What are the key properties of 3-(5-azido-4-chloro-2-fluorophenyl)-4-bromo-5-(difluoromethoxy)-1-methylpyrazole?
3-(5-azido-4-chloro-2-fluorophenyl)-4-bromo-5-(difluoromethoxy)-1-methylpyrazole has a molecular weight of 396.55 g/mol, XLogP of 5.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-azido-4-chloro-2-fluorophenyl)-4-bromo-5-(difluoromethoxy)-1-methylpyrazole is sourced from PubChem (CID 11069323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).