4-bromo-1-methyl-N-(2,3,5,6-tetrafluorophenyl)pyrazole-5-carboxamide

C11H6BrF4N3O — CID 4049443

IUPAC4-bromo-1-methyl-N-(2,3,5,6-tetrafluorophenyl)pyrazole-5-carboxamide
SMILESCn1ncc(Br)c1C(=O)Nc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C11H6BrF4N3O/c1-19-10(4(12)3-17-19)11(20)18-9-7(15)5(13)2-6(14)8(9)16/h2-3H,1H3,(H,18,20)
InChIKeyJHHHPNFVBMNTMI-UHFFFAOYSA-N
MW352.09 g/mol
LogP2.99
Rot. Bonds2

About 4-bromo-1-methyl-N-(2,3,5,6-tetrafluorophenyl)pyrazole-5-carboxamide

4-bromo-1-methyl-N-(2,3,5,6-tetrafluorophenyl)pyrazole-5-carboxamide (PubChem CID 4049443) has the molecular formula C11H6BrF4N3O and a molecular weight of 352.09 g/mol. Its IUPAC name is 4-bromo-1-methyl-N-(2,3,5,6-tetrafluorophenyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-bromo-1-methyl-N-(2,3,5,6-tetrafluorophenyl)pyrazole-5-carboxamide
PubChem CID4049443
Molecular FormulaC11H6BrF4N3O
Molecular Weight352.09 g/mol
Exact Mass350.96
IUPAC Name4-bromo-1-methyl-N-(2,3,5,6-tetrafluorophenyl)pyrazole-5-carboxamide
SMILESCn1ncc(Br)c1C(=O)Nc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C11H6BrF4N3O/c1-19-10(4(12)3-17-19)11(20)18-9-7(15)5(13)2-6(14)8(9)16/h2-3H,1H3,(H,18,20)
InChIKeyJHHHPNFVBMNTMI-UHFFFAOYSA-N
XLogP2.99
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.09
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methyl-N-(2,3,5,6-tetrafluorophenyl)pyrazole-5-carboxamide?
The IUPAC name of 4-bromo-1-methyl-N-(2,3,5,6-tetrafluorophenyl)pyrazole-5-carboxamide (CID 4049443) is 4-bromo-1-methyl-N-(2,3,5,6-tetrafluorophenyl)pyrazole-5-carboxamide.
What is the SMILES notation for 4-bromo-1-methyl-N-(2,3,5,6-tetrafluorophenyl)pyrazole-5-carboxamide?
The canonical SMILES for 4-bromo-1-methyl-N-(2,3,5,6-tetrafluorophenyl)pyrazole-5-carboxamide is Cn1ncc(Br)c1C(=O)Nc1c(F)c(F)cc(F)c1F.
What is the InChIKey of 4-bromo-1-methyl-N-(2,3,5,6-tetrafluorophenyl)pyrazole-5-carboxamide?
The InChIKey is JHHHPNFVBMNTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrF4N3O/c1-19-10(4(12)3-17-19)11(20)18-9-7(15)5(13)2-6(14)8(9)16/h2-3H,1H3,(H,18,20).
What are the key properties of 4-bromo-1-methyl-N-(2,3,5,6-tetrafluorophenyl)pyrazole-5-carboxamide?
4-bromo-1-methyl-N-(2,3,5,6-tetrafluorophenyl)pyrazole-5-carboxamide has a molecular weight of 352.09 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-methyl-N-(2,3,5,6-tetrafluorophenyl)pyrazole-5-carboxamide is sourced from PubChem (CID 4049443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).