N-[[1-[(2,6-difluorophenyl)methyl]pyrazol-3-yl]methyl]-2-methoxyethanamine

C14H17F2N3O — CID 114934371

IUPACN-[[1-[(2,6-difluorophenyl)methyl]pyrazol-3-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1ccn(Cc2c(F)cccc2F)n1
InChIInChI=1S/C14H17F2N3O/c1-20-8-6-17-9-11-5-7-19(18-11)10-12-13(15)3-2-4-14(12)16/h2-5,7,17H,6,8-10H2,1H3
InChIKeyLDDDKUCBGIUEKB-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.95
Rot. Bonds7

About N-[[1-[(2,6-difluorophenyl)methyl]pyrazol-3-yl]methyl]-2-methoxyethanamine

N-[[1-[(2,6-difluorophenyl)methyl]pyrazol-3-yl]methyl]-2-methoxyethanamine (PubChem CID 114934371) has the molecular formula C14H17F2N3O and a molecular weight of 281.31 g/mol. Its IUPAC name is N-[[1-[(2,6-difluorophenyl)methyl]pyrazol-3-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[1-[(2,6-difluorophenyl)methyl]pyrazol-3-yl]methyl]-2-methoxyethanamine
PubChem CID114934371
Molecular FormulaC14H17F2N3O
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC NameN-[[1-[(2,6-difluorophenyl)methyl]pyrazol-3-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1ccn(Cc2c(F)cccc2F)n1
InChIInChI=1S/C14H17F2N3O/c1-20-8-6-17-9-11-5-7-19(18-11)10-12-13(15)3-2-4-14(12)16/h2-5,7,17H,6,8-10H2,1H3
InChIKeyLDDDKUCBGIUEKB-UHFFFAOYSA-N
XLogP1.95
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.95
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

N-[[1-[(2,3-dichlorophenyl)methyl]pyrazol-3-yl]methyl]-2-methoxyethanamine
CID 107310255
2-methoxy-N-[[1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-3-yl]methyl]ethanamine
CID 116627160
2-methoxy-N-[[1-(2-propan-2-ylsulfonylethyl)pyrazol-3-yl]methyl]ethanamine
CID 106732070
N-[[1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)pyrazol-3-yl]methyl]-2-methoxyethanamine
CID 115334657
N-[[1-(3-ethylsulfonylpropyl)pyrazol-3-yl]methyl]-2-methoxyethanamine
CID 65097306
2-methoxy-N-[[1-[2-(2-methylpyrazol-3-yl)ethyl]pyrazol-3-yl]methyl]ethanamine
CID 103015783
N-[[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrazol-3-yl]methyl]-2-methoxyethanamine
CID 79215046
N-[[2-[(2-chloro-6-fluorophenyl)methyl]pyrimidin-4-yl]methyl]-2-methoxyethanamine
CID 63022499
N-[[1-(4-fluoro-2-iodophenyl)pyrazol-3-yl]methyl]-2-methoxyethanamine
CID 79771719
N-[[1-(3-chloro-5-fluorophenyl)pyrazol-3-yl]methyl]-2-methoxyethanamine
CID 107370965
1-(2-methoxyethyl)-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19397013
N-[[1-(2-bromo-5-fluorophenyl)pyrazol-3-yl]methyl]-2-methoxyethanamine
CID 107627583

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2,6-difluorophenyl)methyl]pyrazol-3-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[1-[(2,6-difluorophenyl)methyl]pyrazol-3-yl]methyl]-2-methoxyethanamine (CID 114934371) is N-[[1-[(2,6-difluorophenyl)methyl]pyrazol-3-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[1-[(2,6-difluorophenyl)methyl]pyrazol-3-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[1-[(2,6-difluorophenyl)methyl]pyrazol-3-yl]methyl]-2-methoxyethanamine is COCCNCc1ccn(Cc2c(F)cccc2F)n1.
What is the InChIKey of N-[[1-[(2,6-difluorophenyl)methyl]pyrazol-3-yl]methyl]-2-methoxyethanamine?
The InChIKey is LDDDKUCBGIUEKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2N3O/c1-20-8-6-17-9-11-5-7-19(18-11)10-12-13(15)3-2-4-14(12)16/h2-5,7,17H,6,8-10H2,1H3.
What are the key properties of N-[[1-[(2,6-difluorophenyl)methyl]pyrazol-3-yl]methyl]-2-methoxyethanamine?
N-[[1-[(2,6-difluorophenyl)methyl]pyrazol-3-yl]methyl]-2-methoxyethanamine has a molecular weight of 281.31 g/mol, XLogP of 1.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2,6-difluorophenyl)methyl]pyrazol-3-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 114934371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).