4-(5-amino-1H-pyrazol-4-yl)-2-bromo-3,5-difluorophenol

C9H6BrF2N3O — CID 117468094

IUPAC4-(5-amino-1H-pyrazol-4-yl)-2-bromo-3,5-difluorophenol
SMILESNc1[nH]ncc1-c1c(F)cc(O)c(Br)c1F
InChIInChI=1S/C9H6BrF2N3O/c10-7-5(16)1-4(11)6(8(7)12)3-2-14-15-9(3)13/h1-2,16H,(H3,13,14,15)
InChIKeyGHZILLBZBIWZEW-UHFFFAOYSA-N
MW290.07 g/mol
LogP2.41
Rot. Bonds1

About 4-(5-amino-1H-pyrazol-4-yl)-2-bromo-3,5-difluorophenol

4-(5-amino-1H-pyrazol-4-yl)-2-bromo-3,5-difluorophenol (PubChem CID 117468094) has the molecular formula C9H6BrF2N3O and a molecular weight of 290.07 g/mol. Its IUPAC name is 4-(5-amino-1H-pyrazol-4-yl)-2-bromo-3,5-difluorophenol.

Molecular Properties

Compound Name4-(5-amino-1H-pyrazol-4-yl)-2-bromo-3,5-difluorophenol
PubChem CID117468094
Molecular FormulaC9H6BrF2N3O
Molecular Weight290.07 g/mol
Exact Mass288.97
IUPAC Name4-(5-amino-1H-pyrazol-4-yl)-2-bromo-3,5-difluorophenol
SMILESNc1[nH]ncc1-c1c(F)cc(O)c(Br)c1F
InChIInChI=1S/C9H6BrF2N3O/c10-7-5(16)1-4(11)6(8(7)12)3-2-14-15-9(3)13/h1-2,16H,(H3,13,14,15)
InChIKeyGHZILLBZBIWZEW-UHFFFAOYSA-N
XLogP2.41
TPSA74.93 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.07
LogP ≤ 52.41
H-Bond Donors ≤ 53
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-(5-amino-1H-pyrazol-4-yl)-2-bromo-3,5-difluorophenol?
The IUPAC name of 4-(5-amino-1H-pyrazol-4-yl)-2-bromo-3,5-difluorophenol (CID 117468094) is 4-(5-amino-1H-pyrazol-4-yl)-2-bromo-3,5-difluorophenol.
What is the SMILES notation for 4-(5-amino-1H-pyrazol-4-yl)-2-bromo-3,5-difluorophenol?
The canonical SMILES for 4-(5-amino-1H-pyrazol-4-yl)-2-bromo-3,5-difluorophenol is Nc1[nH]ncc1-c1c(F)cc(O)c(Br)c1F.
What is the InChIKey of 4-(5-amino-1H-pyrazol-4-yl)-2-bromo-3,5-difluorophenol?
The InChIKey is GHZILLBZBIWZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF2N3O/c10-7-5(16)1-4(11)6(8(7)12)3-2-14-15-9(3)13/h1-2,16H,(H3,13,14,15).
What are the key properties of 4-(5-amino-1H-pyrazol-4-yl)-2-bromo-3,5-difluorophenol?
4-(5-amino-1H-pyrazol-4-yl)-2-bromo-3,5-difluorophenol has a molecular weight of 290.07 g/mol, XLogP of 2.41, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-amino-1H-pyrazol-4-yl)-2-bromo-3,5-difluorophenol is sourced from PubChem (CID 117468094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).