(4-bromo-1-ethylpyrazol-5-yl)-(4,4-difluorocyclohexyl)methanol

C12H17BrF2N2O — CID 105127629

IUPAC(4-bromo-1-ethylpyrazol-5-yl)-(4,4-difluorocyclohexyl)methanol
SMILESCCn1ncc(Br)c1C(O)C1CCC(F)(F)CC1
InChIInChI=1S/C12H17BrF2N2O/c1-2-17-10(9(13)7-16-17)11(18)8-3-5-12(14,15)6-4-8/h7-8,11,18H,2-6H2,1H3
InChIKeyJSRRVVLFIQHWIF-UHFFFAOYSA-N
MW323.18 g/mol
LogP3.52
Rot. Bonds3

About (4-bromo-1-ethylpyrazol-5-yl)-(4,4-difluorocyclohexyl)methanol

(4-bromo-1-ethylpyrazol-5-yl)-(4,4-difluorocyclohexyl)methanol (PubChem CID 105127629) has the molecular formula C12H17BrF2N2O and a molecular weight of 323.18 g/mol. Its IUPAC name is (4-bromo-1-ethylpyrazol-5-yl)-(4,4-difluorocyclohexyl)methanol.

Molecular Properties

Compound Name(4-bromo-1-ethylpyrazol-5-yl)-(4,4-difluorocyclohexyl)methanol
PubChem CID105127629
Molecular FormulaC12H17BrF2N2O
Molecular Weight323.18 g/mol
Exact Mass322.05
IUPAC Name(4-bromo-1-ethylpyrazol-5-yl)-(4,4-difluorocyclohexyl)methanol
SMILESCCn1ncc(Br)c1C(O)C1CCC(F)(F)CC1
InChIInChI=1S/C12H17BrF2N2O/c1-2-17-10(9(13)7-16-17)11(18)8-3-5-12(14,15)6-4-8/h7-8,11,18H,2-6H2,1H3
InChIKeyJSRRVVLFIQHWIF-UHFFFAOYSA-N
XLogP3.52
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.18
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-bromo-1-ethylpyrazol-5-yl)-(4,4-difluorocyclohexyl)methanol?
The IUPAC name of (4-bromo-1-ethylpyrazol-5-yl)-(4,4-difluorocyclohexyl)methanol (CID 105127629) is (4-bromo-1-ethylpyrazol-5-yl)-(4,4-difluorocyclohexyl)methanol.
What is the SMILES notation for (4-bromo-1-ethylpyrazol-5-yl)-(4,4-difluorocyclohexyl)methanol?
The canonical SMILES for (4-bromo-1-ethylpyrazol-5-yl)-(4,4-difluorocyclohexyl)methanol is CCn1ncc(Br)c1C(O)C1CCC(F)(F)CC1.
What is the InChIKey of (4-bromo-1-ethylpyrazol-5-yl)-(4,4-difluorocyclohexyl)methanol?
The InChIKey is JSRRVVLFIQHWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrF2N2O/c1-2-17-10(9(13)7-16-17)11(18)8-3-5-12(14,15)6-4-8/h7-8,11,18H,2-6H2,1H3.
What are the key properties of (4-bromo-1-ethylpyrazol-5-yl)-(4,4-difluorocyclohexyl)methanol?
(4-bromo-1-ethylpyrazol-5-yl)-(4,4-difluorocyclohexyl)methanol has a molecular weight of 323.18 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-1-ethylpyrazol-5-yl)-(4,4-difluorocyclohexyl)methanol is sourced from PubChem (CID 105127629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).