N-[[1-(3-chloro-5-fluorophenyl)pyrazol-3-yl]methyl]-2-methoxyethanamine

C13H15ClFN3O — CID 107370965

IUPACN-[[1-(3-chloro-5-fluorophenyl)pyrazol-3-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1ccn(-c2cc(F)cc(Cl)c2)n1
InChIInChI=1S/C13H15ClFN3O/c1-19-5-3-16-9-12-2-4-18(17-12)13-7-10(14)6-11(15)8-13/h2,4,6-8,16H,3,5,9H2,1H3
InChIKeyDAJFXNDCPPPFOU-UHFFFAOYSA-N
MW283.73 g/mol
LogP2.40
Rot. Bonds6

About N-[[1-(3-chloro-5-fluorophenyl)pyrazol-3-yl]methyl]-2-methoxyethanamine

N-[[1-(3-chloro-5-fluorophenyl)pyrazol-3-yl]methyl]-2-methoxyethanamine (PubChem CID 107370965) has the molecular formula C13H15ClFN3O and a molecular weight of 283.73 g/mol. Its IUPAC name is N-[[1-(3-chloro-5-fluorophenyl)pyrazol-3-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[1-(3-chloro-5-fluorophenyl)pyrazol-3-yl]methyl]-2-methoxyethanamine
PubChem CID107370965
Molecular FormulaC13H15ClFN3O
Molecular Weight283.73 g/mol
Exact Mass283.09
IUPAC NameN-[[1-(3-chloro-5-fluorophenyl)pyrazol-3-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1ccn(-c2cc(F)cc(Cl)c2)n1
InChIInChI=1S/C13H15ClFN3O/c1-19-5-3-16-9-12-2-4-18(17-12)13-7-10(14)6-11(15)8-13/h2,4,6-8,16H,3,5,9H2,1H3
InChIKeyDAJFXNDCPPPFOU-UHFFFAOYSA-N
XLogP2.40
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.73
LogP ≤ 52.40
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-(3-chloro-5-fluorophenyl)pyrazol-3-yl]methyl]-2-methylpropan-1-amine
CID 107370969
N-[[1-(2-bromo-5-fluorophenyl)pyrazol-3-yl]methyl]-2-methoxyethanamine
CID 107627583
N-[[1-(4-fluoro-2-iodophenyl)pyrazol-3-yl]methyl]-2-methoxyethanamine
CID 79771719
N-[[1-(4-bromo-3-methoxyphenyl)pyrazol-3-yl]methyl]-2-methoxyethanamine
CID 107623497
N-[[1-(4-bromo-2,3-dichlorophenyl)pyrazol-3-yl]methyl]-2-methoxyethanamine
CID 107794586
1-(3-chloro-5-fluorophenyl)-3-(hydroxymethyl)pyridazin-4-one
CID 91664547
N-[[1-(4-chloro-2-fluorophenyl)triazol-4-yl]methyl]-2-methoxyethanamine
CID 66207079
N-[[1-[(2,6-difluorophenyl)methyl]pyrazol-3-yl]methyl]-2-methoxyethanamine
CID 114934371
3-chloro-N-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-5-methoxybenzamide
CID 146123423
N-[[1-(5-fluoro-3-pyridinyl)imidazol-4-yl]methyl]-2-methoxyethanamine
CID 114254464
N-[[5-fluoro-2-(3-methylpyrazol-1-yl)phenyl]methyl]-2-methoxyethanamine
CID 63070206
2-methoxyethyl N-[3-[[1-(3-chloro-5-fluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate
CID 70871668

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-chloro-5-fluorophenyl)pyrazol-3-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[1-(3-chloro-5-fluorophenyl)pyrazol-3-yl]methyl]-2-methoxyethanamine (CID 107370965) is N-[[1-(3-chloro-5-fluorophenyl)pyrazol-3-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[1-(3-chloro-5-fluorophenyl)pyrazol-3-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[1-(3-chloro-5-fluorophenyl)pyrazol-3-yl]methyl]-2-methoxyethanamine is COCCNCc1ccn(-c2cc(F)cc(Cl)c2)n1.
What is the InChIKey of N-[[1-(3-chloro-5-fluorophenyl)pyrazol-3-yl]methyl]-2-methoxyethanamine?
The InChIKey is DAJFXNDCPPPFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFN3O/c1-19-5-3-16-9-12-2-4-18(17-12)13-7-10(14)6-11(15)8-13/h2,4,6-8,16H,3,5,9H2,1H3.
What are the key properties of N-[[1-(3-chloro-5-fluorophenyl)pyrazol-3-yl]methyl]-2-methoxyethanamine?
N-[[1-(3-chloro-5-fluorophenyl)pyrazol-3-yl]methyl]-2-methoxyethanamine has a molecular weight of 283.73 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-chloro-5-fluorophenyl)pyrazol-3-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 107370965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).