2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(4,4-difluorocyclohexyl)-N-methylethanamine

C15H24BrF2N3 — CID 105159754

IUPAC2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(4,4-difluorocyclohexyl)-N-methylethanamine
SMILESCCn1nc(C)c(Br)c1CC(NC)C1CCC(F)(F)CC1
InChIInChI=1S/C15H24BrF2N3/c1-4-21-13(14(16)10(2)20-21)9-12(19-3)11-5-7-15(17,18)8-6-11/h11-12,19H,4-9H2,1-3H3
InChIKeyQIKLRSYIDGWBHT-UHFFFAOYSA-N
MW364.28 g/mol
LogP3.93
Rot. Bonds5

About 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(4,4-difluorocyclohexyl)-N-methylethanamine

2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(4,4-difluorocyclohexyl)-N-methylethanamine (PubChem CID 105159754) has the molecular formula C15H24BrF2N3 and a molecular weight of 364.28 g/mol. Its IUPAC name is 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(4,4-difluorocyclohexyl)-N-methylethanamine.

Molecular Properties

Compound Name2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(4,4-difluorocyclohexyl)-N-methylethanamine
PubChem CID105159754
Molecular FormulaC15H24BrF2N3
Molecular Weight364.28 g/mol
Exact Mass363.11
IUPAC Name2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(4,4-difluorocyclohexyl)-N-methylethanamine
SMILESCCn1nc(C)c(Br)c1CC(NC)C1CCC(F)(F)CC1
InChIInChI=1S/C15H24BrF2N3/c1-4-21-13(14(16)10(2)20-21)9-12(19-3)11-5-7-15(17,18)8-6-11/h11-12,19H,4-9H2,1-3H3
InChIKeyQIKLRSYIDGWBHT-UHFFFAOYSA-N
XLogP3.93
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.28
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(4,4-difluorocyclohexyl)-N-methylethanamine
CID 105161027
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-cyclohexyl-N-methylpropan-2-amine
CID 104998031
[1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-cyclohexylpropan-2-yl]hydrazine
CID 105316689
4-bromo-5-[3-bromo-2-(bromomethyl)propyl]-1-ethyl-3-methylpyrazole
CID 79453099
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methoxy-N-methylbutan-2-amine
CID 79616805
1-(4-bromo-1-ethylpyrazol-5-yl)-1-(4,4-difluorocyclohexyl)-N-methylmethanamine
CID 105183011
1-[2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-hydroxyethyl]cycloheptan-1-ol
CID 103451929
N-[2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(2-methyloxolan-3-yl)ethyl]propan-1-amine
CID 104998263
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-ethoxy-N,3-dimethylbutan-2-amine
CID 116726553
2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-piperidin-4-ylethanol
CID 80560441
N-[2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(2-methylcyclopentyl)ethyl]propan-1-amine
CID 107189541
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-methylpent-4-en-2-amine
CID 116660574

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(4,4-difluorocyclohexyl)-N-methylethanamine?
The IUPAC name of 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(4,4-difluorocyclohexyl)-N-methylethanamine (CID 105159754) is 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(4,4-difluorocyclohexyl)-N-methylethanamine.
What is the SMILES notation for 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(4,4-difluorocyclohexyl)-N-methylethanamine?
The canonical SMILES for 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(4,4-difluorocyclohexyl)-N-methylethanamine is CCn1nc(C)c(Br)c1CC(NC)C1CCC(F)(F)CC1.
What is the InChIKey of 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(4,4-difluorocyclohexyl)-N-methylethanamine?
The InChIKey is QIKLRSYIDGWBHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrF2N3/c1-4-21-13(14(16)10(2)20-21)9-12(19-3)11-5-7-15(17,18)8-6-11/h11-12,19H,4-9H2,1-3H3.
What are the key properties of 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(4,4-difluorocyclohexyl)-N-methylethanamine?
2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(4,4-difluorocyclohexyl)-N-methylethanamine has a molecular weight of 364.28 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(4,4-difluorocyclohexyl)-N-methylethanamine is sourced from PubChem (CID 105159754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).