1-(4-chloro-2,5-difluorophenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-methylethanamine

C14H15Cl2F2N3 — CID 105034948

IUPAC1-(4-chloro-2,5-difluorophenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-methylethanamine
SMILESCNC(Cc1c(C)nn(C)c1Cl)c1cc(F)c(Cl)cc1F
InChIInChI=1S/C14H15Cl2F2N3/c1-7-8(14(16)21(3)20-7)5-13(19-2)9-4-12(18)10(15)6-11(9)17/h4,6,13,19H,5H2,1-3H3
InChIKeyVFJSQEFSSQXXTB-UHFFFAOYSA-N
MW334.20 g/mol
LogP3.82
Rot. Bonds4

About 1-(4-chloro-2,5-difluorophenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-methylethanamine

1-(4-chloro-2,5-difluorophenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-methylethanamine (PubChem CID 105034948) has the molecular formula C14H15Cl2F2N3 and a molecular weight of 334.20 g/mol. Its IUPAC name is 1-(4-chloro-2,5-difluorophenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-methylethanamine.

Molecular Properties

Compound Name1-(4-chloro-2,5-difluorophenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-methylethanamine
PubChem CID105034948
Molecular FormulaC14H15Cl2F2N3
Molecular Weight334.20 g/mol
Exact Mass333.06
IUPAC Name1-(4-chloro-2,5-difluorophenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-methylethanamine
SMILESCNC(Cc1c(C)nn(C)c1Cl)c1cc(F)c(Cl)cc1F
InChIInChI=1S/C14H15Cl2F2N3/c1-7-8(14(16)21(3)20-7)5-13(19-2)9-4-12(18)10(15)6-11(9)17/h4,6,13,19H,5H2,1-3H3
InChIKeyVFJSQEFSSQXXTB-UHFFFAOYSA-N
XLogP3.82
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.20
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromo-2-fluorophenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-methylethanamine
CID 114906337
1-(2-bromo-5-fluorophenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-methylethanamine
CID 105034877
1-(2-bromo-4-chlorophenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-methylethanamine
CID 107995113
2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(2,6-difluoro-3-methylphenyl)-N-methylethanamine
CID 105035152
2-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-methyl-1-(2-methyl-3-pyridinyl)ethanamine
CID 105180268
2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(2,4-dibromophenyl)-N-methylethanamine
CID 107946702
1-(2-bromo-4-methylphenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-methylethanamine
CID 105034943
2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(2,5-dimethylpyrazol-3-yl)-N-methylethanamine
CID 105180408
2-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-methyl-1-(2-methylpyrazol-3-yl)ethanamine
CID 105180440
1-(4-chloro-2,5-difluorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)-N-methylethanamine
CID 105001989
1-(4-chloro-2,5-difluorophenyl)-2-(2-fluorophenyl)-N-methylethanamine
CID 82772326
2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(2-fluorophenyl)ethanol
CID 113470074

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2,5-difluorophenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-methylethanamine?
The IUPAC name of 1-(4-chloro-2,5-difluorophenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-methylethanamine (CID 105034948) is 1-(4-chloro-2,5-difluorophenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-methylethanamine.
What is the SMILES notation for 1-(4-chloro-2,5-difluorophenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-methylethanamine?
The canonical SMILES for 1-(4-chloro-2,5-difluorophenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-methylethanamine is CNC(Cc1c(C)nn(C)c1Cl)c1cc(F)c(Cl)cc1F.
What is the InChIKey of 1-(4-chloro-2,5-difluorophenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-methylethanamine?
The InChIKey is VFJSQEFSSQXXTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2F2N3/c1-7-8(14(16)21(3)20-7)5-13(19-2)9-4-12(18)10(15)6-11(9)17/h4,6,13,19H,5H2,1-3H3.
What are the key properties of 1-(4-chloro-2,5-difluorophenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-methylethanamine?
1-(4-chloro-2,5-difluorophenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-methylethanamine has a molecular weight of 334.20 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2,5-difluorophenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-methylethanamine is sourced from PubChem (CID 105034948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).