4-[(4-bromo-3-ethyl-1H-pyrazol-5-yl)methoxy]-2,2-difluorobutan-1-ol

C10H15BrF2N2O2 — CID 142591227

IUPAC4-[(4-bromo-3-ethyl-1H-pyrazol-5-yl)methoxy]-2,2-difluorobutan-1-ol
SMILESCCc1n[nH]c(COCCC(F)(F)CO)c1Br
InChIInChI=1S/C10H15BrF2N2O2/c1-2-7-9(11)8(15-14-7)5-17-4-3-10(12,13)6-16/h16H,2-6H2,1H3,(H,14,15)
InChIKeyMCMACRUKXKRXTL-UHFFFAOYSA-N
MW313.14 g/mol
LogP2.27
Rot. Bonds7

About 4-[(4-bromo-3-ethyl-1H-pyrazol-5-yl)methoxy]-2,2-difluorobutan-1-ol

4-[(4-bromo-3-ethyl-1H-pyrazol-5-yl)methoxy]-2,2-difluorobutan-1-ol (PubChem CID 142591227) has the molecular formula C10H15BrF2N2O2 and a molecular weight of 313.14 g/mol. Its IUPAC name is 4-[(4-bromo-3-ethyl-1H-pyrazol-5-yl)methoxy]-2,2-difluorobutan-1-ol.

Molecular Properties

Compound Name4-[(4-bromo-3-ethyl-1H-pyrazol-5-yl)methoxy]-2,2-difluorobutan-1-ol
PubChem CID142591227
Molecular FormulaC10H15BrF2N2O2
Molecular Weight313.14 g/mol
Exact Mass312.03
IUPAC Name4-[(4-bromo-3-ethyl-1H-pyrazol-5-yl)methoxy]-2,2-difluorobutan-1-ol
SMILESCCc1n[nH]c(COCCC(F)(F)CO)c1Br
InChIInChI=1S/C10H15BrF2N2O2/c1-2-7-9(11)8(15-14-7)5-17-4-3-10(12,13)6-16/h16H,2-6H2,1H3,(H,14,15)
InChIKeyMCMACRUKXKRXTL-UHFFFAOYSA-N
XLogP2.27
TPSA58.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.14
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[(4-bromo-3-ethyl-1H-pyrazol-5-yl)methoxy]-2,2-difluorobutan-1-ol 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 4-[(4-bromo-3-ethyl-1H-pyrazol-5-yl)methoxy]-2,2-difluorobutan-1-ol?
The IUPAC name of 4-[(4-bromo-3-ethyl-1H-pyrazol-5-yl)methoxy]-2,2-difluorobutan-1-ol (CID 142591227) is 4-[(4-bromo-3-ethyl-1H-pyrazol-5-yl)methoxy]-2,2-difluorobutan-1-ol.
What is the SMILES notation for 4-[(4-bromo-3-ethyl-1H-pyrazol-5-yl)methoxy]-2,2-difluorobutan-1-ol?
The canonical SMILES for 4-[(4-bromo-3-ethyl-1H-pyrazol-5-yl)methoxy]-2,2-difluorobutan-1-ol is CCc1n[nH]c(COCCC(F)(F)CO)c1Br.
What is the InChIKey of 4-[(4-bromo-3-ethyl-1H-pyrazol-5-yl)methoxy]-2,2-difluorobutan-1-ol?
The InChIKey is MCMACRUKXKRXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrF2N2O2/c1-2-7-9(11)8(15-14-7)5-17-4-3-10(12,13)6-16/h16H,2-6H2,1H3,(H,14,15).
What are the key properties of 4-[(4-bromo-3-ethyl-1H-pyrazol-5-yl)methoxy]-2,2-difluorobutan-1-ol?
4-[(4-bromo-3-ethyl-1H-pyrazol-5-yl)methoxy]-2,2-difluorobutan-1-ol has a molecular weight of 313.14 g/mol, XLogP of 2.27, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-3-ethyl-1H-pyrazol-5-yl)methoxy]-2,2-difluorobutan-1-ol is sourced from PubChem (CID 142591227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).