[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(4,4-difluorocyclohexyl)methanol

C14H22BrF2N3O — CID 105127896

IUPAC[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(4,4-difluorocyclohexyl)methanol
SMILESCN(C)CCn1ncc(Br)c1C(O)C1CCC(F)(F)CC1
InChIInChI=1S/C14H22BrF2N3O/c1-19(2)7-8-20-12(11(15)9-18-20)13(21)10-3-5-14(16,17)6-4-10/h9-10,13,21H,3-8H2,1-2H3
InChIKeyKRUZXDGUSKLPOV-UHFFFAOYSA-N
MW366.25 g/mol
LogP3.07
Rot. Bonds5

About [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(4,4-difluorocyclohexyl)methanol

[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(4,4-difluorocyclohexyl)methanol (PubChem CID 105127896) has the molecular formula C14H22BrF2N3O and a molecular weight of 366.25 g/mol. Its IUPAC name is [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(4,4-difluorocyclohexyl)methanol.

Molecular Properties

Compound Name[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(4,4-difluorocyclohexyl)methanol
PubChem CID105127896
Molecular FormulaC14H22BrF2N3O
Molecular Weight366.25 g/mol
Exact Mass365.09
IUPAC Name[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(4,4-difluorocyclohexyl)methanol
SMILESCN(C)CCn1ncc(Br)c1C(O)C1CCC(F)(F)CC1
InChIInChI=1S/C14H22BrF2N3O/c1-19(2)7-8-20-12(11(15)9-18-20)13(21)10-3-5-14(16,17)6-4-10/h9-10,13,21H,3-8H2,1-2H3
InChIKeyKRUZXDGUSKLPOV-UHFFFAOYSA-N
XLogP3.07
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.25
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(4,4-difluorocyclohexyl)methanol?
The IUPAC name of [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(4,4-difluorocyclohexyl)methanol (CID 105127896) is [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(4,4-difluorocyclohexyl)methanol.
What is the SMILES notation for [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(4,4-difluorocyclohexyl)methanol?
The canonical SMILES for [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(4,4-difluorocyclohexyl)methanol is CN(C)CCn1ncc(Br)c1C(O)C1CCC(F)(F)CC1.
What is the InChIKey of [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(4,4-difluorocyclohexyl)methanol?
The InChIKey is KRUZXDGUSKLPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrF2N3O/c1-19(2)7-8-20-12(11(15)9-18-20)13(21)10-3-5-14(16,17)6-4-10/h9-10,13,21H,3-8H2,1-2H3.
What are the key properties of [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(4,4-difluorocyclohexyl)methanol?
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(4,4-difluorocyclohexyl)methanol has a molecular weight of 366.25 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(4,4-difluorocyclohexyl)methanol is sourced from PubChem (CID 105127896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).