N-[[1-[(3-chloro-2-fluorophenyl)methyl]pyrazol-4-yl]methyl]-2-methoxyethanamine

C14H17ClFN3O — CID 102859471

IUPACN-[[1-[(3-chloro-2-fluorophenyl)methyl]pyrazol-4-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cnn(Cc2cccc(Cl)c2F)c1
InChIInChI=1S/C14H17ClFN3O/c1-20-6-5-17-7-11-8-18-19(9-11)10-12-3-2-4-13(15)14(12)16/h2-4,8-9,17H,5-7,10H2,1H3
InChIKeyPUCAEILYYGVFOF-UHFFFAOYSA-N
MW297.76 g/mol
LogP2.46
Rot. Bonds7

About N-[[1-[(3-chloro-2-fluorophenyl)methyl]pyrazol-4-yl]methyl]-2-methoxyethanamine

N-[[1-[(3-chloro-2-fluorophenyl)methyl]pyrazol-4-yl]methyl]-2-methoxyethanamine (PubChem CID 102859471) has the molecular formula C14H17ClFN3O and a molecular weight of 297.76 g/mol. Its IUPAC name is N-[[1-[(3-chloro-2-fluorophenyl)methyl]pyrazol-4-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[1-[(3-chloro-2-fluorophenyl)methyl]pyrazol-4-yl]methyl]-2-methoxyethanamine
PubChem CID102859471
Molecular FormulaC14H17ClFN3O
Molecular Weight297.76 g/mol
Exact Mass297.10
IUPAC NameN-[[1-[(3-chloro-2-fluorophenyl)methyl]pyrazol-4-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cnn(Cc2cccc(Cl)c2F)c1
InChIInChI=1S/C14H17ClFN3O/c1-20-6-5-17-7-11-8-18-19(9-11)10-12-3-2-4-13(15)14(12)16/h2-4,8-9,17H,5-7,10H2,1H3
InChIKeyPUCAEILYYGVFOF-UHFFFAOYSA-N
XLogP2.46
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.76
LogP ≤ 52.46
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-4-yl]methyl]-2-methoxyethanamine
CID 107309883
N-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methyl]ethanamine
CID 60699444
N-[[1-[(2,5-dimethylphenyl)methyl]pyrazol-4-yl]methyl]-2-methoxyethanamine
CID 62731772
1-[1-[(2-fluoro-3-methoxyphenyl)methyl]pyrazol-4-yl]-N-methylmethanamine
CID 104794788
2-[(3-chloro-2-fluorophenyl)methylamino]-N-(2-methoxyethyl)acetamide
CID 115695765
2-methoxy-N-[[1-(4-phenylbutyl)pyrazol-4-yl]methyl]ethanamine
CID 114334601
N-[[6-(3-chloro-2-fluorophenoxy)-3-pyridinyl]methyl]-2-methoxyethanamine
CID 116689533
N-[[1-(3,3-dimethylbutyl)pyrazol-4-yl]methyl]-2-methoxyethanamine
CID 62729779
2-methoxy-N-[[1-(4,4,4-trifluorobutyl)pyrazol-4-yl]methyl]ethanamine
CID 113327305
N-[[1-(2,2-dimethylpropyl)pyrazol-4-yl]methyl]-2-methoxyethanamine
CID 95930021
2-methoxy-N-[(1-methylpyrazol-4-yl)methyl]ethanamine;hydrochloride
CID 126966602
4-(chloromethyl)-1-[(2-chlorophenyl)methyl]pyrazole
CID 62730927

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(3-chloro-2-fluorophenyl)methyl]pyrazol-4-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[1-[(3-chloro-2-fluorophenyl)methyl]pyrazol-4-yl]methyl]-2-methoxyethanamine (CID 102859471) is N-[[1-[(3-chloro-2-fluorophenyl)methyl]pyrazol-4-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[1-[(3-chloro-2-fluorophenyl)methyl]pyrazol-4-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[1-[(3-chloro-2-fluorophenyl)methyl]pyrazol-4-yl]methyl]-2-methoxyethanamine is COCCNCc1cnn(Cc2cccc(Cl)c2F)c1.
What is the InChIKey of N-[[1-[(3-chloro-2-fluorophenyl)methyl]pyrazol-4-yl]methyl]-2-methoxyethanamine?
The InChIKey is PUCAEILYYGVFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFN3O/c1-20-6-5-17-7-11-8-18-19(9-11)10-12-3-2-4-13(15)14(12)16/h2-4,8-9,17H,5-7,10H2,1H3.
What are the key properties of N-[[1-[(3-chloro-2-fluorophenyl)methyl]pyrazol-4-yl]methyl]-2-methoxyethanamine?
N-[[1-[(3-chloro-2-fluorophenyl)methyl]pyrazol-4-yl]methyl]-2-methoxyethanamine has a molecular weight of 297.76 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(3-chloro-2-fluorophenyl)methyl]pyrazol-4-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 102859471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).