(5-bromofuran-2-yl)-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone

C10H9BrF2N2O3 — CID 4564825

IUPAC(5-bromofuran-2-yl)-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone
SMILESCC1=NN(C(=O)c2ccc(Br)o2)C(O)(C(F)F)C1
InChIInChI=1S/C10H9BrF2N2O3/c1-5-4-10(17,9(12)13)15(14-5)8(16)6-2-3-7(11)18-6/h2-3,9,17H,4H2,1H3
InChIKeyPVFRBNKDHIWQLQ-UHFFFAOYSA-N
MW323.09 g/mol
LogP2.22
Rot. Bonds2

About (5-bromofuran-2-yl)-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone

(5-bromofuran-2-yl)-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone (PubChem CID 4564825) has the molecular formula C10H9BrF2N2O3 and a molecular weight of 323.09 g/mol. Its IUPAC name is (5-bromofuran-2-yl)-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone.

Molecular Properties

Compound Name(5-bromofuran-2-yl)-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone
PubChem CID4564825
Molecular FormulaC10H9BrF2N2O3
Molecular Weight323.09 g/mol
Exact Mass321.98
IUPAC Name(5-bromofuran-2-yl)-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone
SMILESCC1=NN(C(=O)c2ccc(Br)o2)C(O)(C(F)F)C1
InChIInChI=1S/C10H9BrF2N2O3/c1-5-4-10(17,9(12)13)15(14-5)8(16)6-2-3-7(11)18-6/h2-3,9,17H,4H2,1H3
InChIKeyPVFRBNKDHIWQLQ-UHFFFAOYSA-N
XLogP2.22
TPSA66.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.09
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (5-bromofuran-2-yl)-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5-bromofuran-2-yl)-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone?
The IUPAC name of (5-bromofuran-2-yl)-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone (CID 4564825) is (5-bromofuran-2-yl)-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone.
What is the SMILES notation for (5-bromofuran-2-yl)-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone?
The canonical SMILES for (5-bromofuran-2-yl)-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone is CC1=NN(C(=O)c2ccc(Br)o2)C(O)(C(F)F)C1.
What is the InChIKey of (5-bromofuran-2-yl)-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone?
The InChIKey is PVFRBNKDHIWQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrF2N2O3/c1-5-4-10(17,9(12)13)15(14-5)8(16)6-2-3-7(11)18-6/h2-3,9,17H,4H2,1H3.
What are the key properties of (5-bromofuran-2-yl)-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone?
(5-bromofuran-2-yl)-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone has a molecular weight of 323.09 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromofuran-2-yl)-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone is sourced from PubChem (CID 4564825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).