4-bromo-5-methyl-3-[1,2,2,2-tetrafluoro-1-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]-1H-pyrazole

C9H4BrF11N2O — CID 2736374

IUPAC4-bromo-5-methyl-3-[1,2,2,2-tetrafluoro-1-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]-1H-pyrazole
SMILESCc1[nH]nc(C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)c1Br
InChIInChI=1S/C9H4BrF11N2O/c1-2-3(10)4(23-22-2)5(11,7(14,15)16)24-9(20,21)6(12,13)8(17,18)19/h1H3,(H,22,23)
InChIKeyMKQRPWIAPQURGC-UHFFFAOYSA-N
MW445.03 g/mol
LogP4.97
Rot. Bonds4

About 4-bromo-5-methyl-3-[1,2,2,2-tetrafluoro-1-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]-1H-pyrazole

4-bromo-5-methyl-3-[1,2,2,2-tetrafluoro-1-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]-1H-pyrazole (PubChem CID 2736374) has the molecular formula C9H4BrF11N2O and a molecular weight of 445.03 g/mol. Its IUPAC name is 4-bromo-5-methyl-3-[1,2,2,2-tetrafluoro-1-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]-1H-pyrazole.

Molecular Properties

Compound Name4-bromo-5-methyl-3-[1,2,2,2-tetrafluoro-1-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]-1H-pyrazole
PubChem CID2736374
Molecular FormulaC9H4BrF11N2O
Molecular Weight445.03 g/mol
Exact Mass443.93
IUPAC Name4-bromo-5-methyl-3-[1,2,2,2-tetrafluoro-1-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]-1H-pyrazole
SMILESCc1[nH]nc(C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)c1Br
InChIInChI=1S/C9H4BrF11N2O/c1-2-3(10)4(23-22-2)5(11,7(14,15)16)24-9(20,21)6(12,13)8(17,18)19/h1H3,(H,22,23)
InChIKeyMKQRPWIAPQURGC-UHFFFAOYSA-N
XLogP4.97
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.03
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-methyl-3-[1,2,2,2-tetrafluoro-1-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]-1H-pyrazole?
The IUPAC name of 4-bromo-5-methyl-3-[1,2,2,2-tetrafluoro-1-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]-1H-pyrazole (CID 2736374) is 4-bromo-5-methyl-3-[1,2,2,2-tetrafluoro-1-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]-1H-pyrazole.
What is the SMILES notation for 4-bromo-5-methyl-3-[1,2,2,2-tetrafluoro-1-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]-1H-pyrazole?
The canonical SMILES for 4-bromo-5-methyl-3-[1,2,2,2-tetrafluoro-1-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]-1H-pyrazole is Cc1[nH]nc(C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)c1Br.
What is the InChIKey of 4-bromo-5-methyl-3-[1,2,2,2-tetrafluoro-1-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]-1H-pyrazole?
The InChIKey is MKQRPWIAPQURGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4BrF11N2O/c1-2-3(10)4(23-22-2)5(11,7(14,15)16)24-9(20,21)6(12,13)8(17,18)19/h1H3,(H,22,23).
What are the key properties of 4-bromo-5-methyl-3-[1,2,2,2-tetrafluoro-1-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]-1H-pyrazole?
4-bromo-5-methyl-3-[1,2,2,2-tetrafluoro-1-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]-1H-pyrazole has a molecular weight of 445.03 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-methyl-3-[1,2,2,2-tetrafluoro-1-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]-1H-pyrazole is sourced from PubChem (CID 2736374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).