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

C11H17BrF2N2O2 — CID 142591166

IUPAC4-[(4-bromo-5-ethyl-1-methylpyrazol-3-yl)methoxy]-3,3-difluorobutan-1-ol
SMILESCCc1c(Br)c(COCC(F)(F)CCO)nn1C
InChIInChI=1S/C11H17BrF2N2O2/c1-3-9-10(12)8(15-16(9)2)6-18-7-11(13,14)4-5-17/h17H,3-7H2,1-2H3
InChIKeyLTSFDKCEHKTRNV-UHFFFAOYSA-N
MW327.17 g/mol
LogP2.28
Rot. Bonds7

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

4-[(4-bromo-5-ethyl-1-methylpyrazol-3-yl)methoxy]-3,3-difluorobutan-1-ol (PubChem CID 142591166) has the molecular formula C11H17BrF2N2O2 and a molecular weight of 327.17 g/mol. Its IUPAC name is 4-[(4-bromo-5-ethyl-1-methylpyrazol-3-yl)methoxy]-3,3-difluorobutan-1-ol.

Molecular Properties

Compound Name4-[(4-bromo-5-ethyl-1-methylpyrazol-3-yl)methoxy]-3,3-difluorobutan-1-ol
PubChem CID142591166
Molecular FormulaC11H17BrF2N2O2
Molecular Weight327.17 g/mol
Exact Mass326.04
IUPAC Name4-[(4-bromo-5-ethyl-1-methylpyrazol-3-yl)methoxy]-3,3-difluorobutan-1-ol
SMILESCCc1c(Br)c(COCC(F)(F)CCO)nn1C
InChIInChI=1S/C11H17BrF2N2O2/c1-3-9-10(12)8(15-16(9)2)6-18-7-11(13,14)4-5-17/h17H,3-7H2,1-2H3
InChIKeyLTSFDKCEHKTRNV-UHFFFAOYSA-N
XLogP2.28
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.17
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-5-ethyl-1-methylpyrazol-3-yl)methoxy]-3,3-difluorobutan-1-ol?
The IUPAC name of 4-[(4-bromo-5-ethyl-1-methylpyrazol-3-yl)methoxy]-3,3-difluorobutan-1-ol (CID 142591166) is 4-[(4-bromo-5-ethyl-1-methylpyrazol-3-yl)methoxy]-3,3-difluorobutan-1-ol.
What is the SMILES notation for 4-[(4-bromo-5-ethyl-1-methylpyrazol-3-yl)methoxy]-3,3-difluorobutan-1-ol?
The canonical SMILES for 4-[(4-bromo-5-ethyl-1-methylpyrazol-3-yl)methoxy]-3,3-difluorobutan-1-ol is CCc1c(Br)c(COCC(F)(F)CCO)nn1C.
What is the InChIKey of 4-[(4-bromo-5-ethyl-1-methylpyrazol-3-yl)methoxy]-3,3-difluorobutan-1-ol?
The InChIKey is LTSFDKCEHKTRNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrF2N2O2/c1-3-9-10(12)8(15-16(9)2)6-18-7-11(13,14)4-5-17/h17H,3-7H2,1-2H3.
What are the key properties of 4-[(4-bromo-5-ethyl-1-methylpyrazol-3-yl)methoxy]-3,3-difluorobutan-1-ol?
4-[(4-bromo-5-ethyl-1-methylpyrazol-3-yl)methoxy]-3,3-difluorobutan-1-ol has a molecular weight of 327.17 g/mol, XLogP of 2.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-5-ethyl-1-methylpyrazol-3-yl)methoxy]-3,3-difluorobutan-1-ol is sourced from PubChem (CID 142591166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).