1-(4-bromo-1,3-diethylpyrazol-5-yl)-4-(2,2-difluoroethoxy)-N-methylbutan-2-amine

C14H24BrF2N3O — CID 103149167

IUPAC1-(4-bromo-1,3-diethylpyrazol-5-yl)-4-(2,2-difluoroethoxy)-N-methylbutan-2-amine
SMILESCCc1nn(CC)c(CC(CCOCC(F)F)NC)c1Br
InChIInChI=1S/C14H24BrF2N3O/c1-4-11-14(15)12(20(5-2)19-11)8-10(18-3)6-7-21-9-13(16)17/h10,13,18H,4-9H2,1-3H3
InChIKeyNMXYJUPKSSJMPG-UHFFFAOYSA-N
MW368.27 g/mol
LogP3.03
Rot. Bonds10

About 1-(4-bromo-1,3-diethylpyrazol-5-yl)-4-(2,2-difluoroethoxy)-N-methylbutan-2-amine

1-(4-bromo-1,3-diethylpyrazol-5-yl)-4-(2,2-difluoroethoxy)-N-methylbutan-2-amine (PubChem CID 103149167) has the molecular formula C14H24BrF2N3O and a molecular weight of 368.27 g/mol. Its IUPAC name is 1-(4-bromo-1,3-diethylpyrazol-5-yl)-4-(2,2-difluoroethoxy)-N-methylbutan-2-amine.

Molecular Properties

Compound Name1-(4-bromo-1,3-diethylpyrazol-5-yl)-4-(2,2-difluoroethoxy)-N-methylbutan-2-amine
PubChem CID103149167
Molecular FormulaC14H24BrF2N3O
Molecular Weight368.27 g/mol
Exact Mass367.11
IUPAC Name1-(4-bromo-1,3-diethylpyrazol-5-yl)-4-(2,2-difluoroethoxy)-N-methylbutan-2-amine
SMILESCCc1nn(CC)c(CC(CCOCC(F)F)NC)c1Br
InChIInChI=1S/C14H24BrF2N3O/c1-4-11-14(15)12(20(5-2)19-11)8-10(18-3)6-7-21-9-13(16)17/h10,13,18H,4-9H2,1-3H3
InChIKeyNMXYJUPKSSJMPG-UHFFFAOYSA-N
XLogP3.03
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.27
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromo-1,3-diethylpyrazol-5-yl)-N-methyloctan-2-amine
CID 105002309
1-(4-bromo-1,3-diethylpyrazol-5-yl)-N-ethyl-4-propoxybutan-2-amine
CID 105162231
1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-4-(2,2-difluoroethoxy)-N-ethylbutan-2-amine
CID 103149566
[1-(4-bromo-1,3-diethylpyrazol-5-yl)-5-methoxyhexan-2-yl]hydrazine
CID 105318872
1-(7-bicyclo[4.1.0]heptanyl)-2-(4-bromo-1,3-diethylpyrazol-5-yl)-N-methylethanamine
CID 105002348
1-(4-bromo-1,3-diethylpyrazol-5-yl)-N-ethyloctan-2-amine
CID 105002335
1-(4-bromo-1,3-diethylpyrazol-5-yl)-4-methoxy-3-methylbutan-2-ol
CID 116502490
[3-(4-bromo-1,3-diethylpyrazol-5-yl)-1,1-dimethoxypropan-2-yl]hydrazine
CID 105246129
1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-2-amine
CID 103215689
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-N-methylhexan-2-amine
CID 79405447
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-4-ethoxy-N-ethylbutan-2-amine
CID 105157642
[1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-ethoxyhexan-2-yl]hydrazine
CID 105271494

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1,3-diethylpyrazol-5-yl)-4-(2,2-difluoroethoxy)-N-methylbutan-2-amine?
The IUPAC name of 1-(4-bromo-1,3-diethylpyrazol-5-yl)-4-(2,2-difluoroethoxy)-N-methylbutan-2-amine (CID 103149167) is 1-(4-bromo-1,3-diethylpyrazol-5-yl)-4-(2,2-difluoroethoxy)-N-methylbutan-2-amine.
What is the SMILES notation for 1-(4-bromo-1,3-diethylpyrazol-5-yl)-4-(2,2-difluoroethoxy)-N-methylbutan-2-amine?
The canonical SMILES for 1-(4-bromo-1,3-diethylpyrazol-5-yl)-4-(2,2-difluoroethoxy)-N-methylbutan-2-amine is CCc1nn(CC)c(CC(CCOCC(F)F)NC)c1Br.
What is the InChIKey of 1-(4-bromo-1,3-diethylpyrazol-5-yl)-4-(2,2-difluoroethoxy)-N-methylbutan-2-amine?
The InChIKey is NMXYJUPKSSJMPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24BrF2N3O/c1-4-11-14(15)12(20(5-2)19-11)8-10(18-3)6-7-21-9-13(16)17/h10,13,18H,4-9H2,1-3H3.
What are the key properties of 1-(4-bromo-1,3-diethylpyrazol-5-yl)-4-(2,2-difluoroethoxy)-N-methylbutan-2-amine?
1-(4-bromo-1,3-diethylpyrazol-5-yl)-4-(2,2-difluoroethoxy)-N-methylbutan-2-amine has a molecular weight of 368.27 g/mol, XLogP of 3.03, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1,3-diethylpyrazol-5-yl)-4-(2,2-difluoroethoxy)-N-methylbutan-2-amine is sourced from PubChem (CID 103149167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).