2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(2,6-difluoro-3-methylphenyl)-N-methylethanamine

C15H18ClF2N3 — CID 105035152

IUPAC2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(2,6-difluoro-3-methylphenyl)-N-methylethanamine
SMILESCNC(Cc1c(C)nn(C)c1Cl)c1c(F)ccc(C)c1F
InChIInChI=1S/C15H18ClF2N3/c1-8-5-6-11(17)13(14(8)18)12(19-3)7-10-9(2)20-21(4)15(10)16/h5-6,12,19H,7H2,1-4H3
InChIKeyFBCDEEFLRWWQAT-UHFFFAOYSA-N
MW313.78 g/mol
LogP3.47
Rot. Bonds4

About 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(2,6-difluoro-3-methylphenyl)-N-methylethanamine

2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(2,6-difluoro-3-methylphenyl)-N-methylethanamine (PubChem CID 105035152) has the molecular formula C15H18ClF2N3 and a molecular weight of 313.78 g/mol. Its IUPAC name is 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(2,6-difluoro-3-methylphenyl)-N-methylethanamine.

Molecular Properties

Compound Name2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(2,6-difluoro-3-methylphenyl)-N-methylethanamine
PubChem CID105035152
Molecular FormulaC15H18ClF2N3
Molecular Weight313.78 g/mol
Exact Mass313.12
IUPAC Name2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(2,6-difluoro-3-methylphenyl)-N-methylethanamine
SMILESCNC(Cc1c(C)nn(C)c1Cl)c1c(F)ccc(C)c1F
InChIInChI=1S/C15H18ClF2N3/c1-8-5-6-11(17)13(14(8)18)12(19-3)7-10-9(2)20-21(4)15(10)16/h5-6,12,19H,7H2,1-4H3
InChIKeyFBCDEEFLRWWQAT-UHFFFAOYSA-N
XLogP3.47
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.78
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(2,6-difluoro-3-methylphenyl)-2-(1,3,5-trimethylpyrazol-4-yl)ethyl]hydrazine
CID 105330300
1-(4-chloro-2,5-difluorophenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-methylethanamine
CID 105034948
1-(4-bromo-2-fluorophenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-methylethanamine
CID 114906337
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)-N-methyl-1-(2-methylpyrazol-3-yl)ethanamine
CID 105180440
1-(2-bromo-5-fluorophenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-methylethanamine
CID 105034877
2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(2,3,4-trifluorophenyl)ethanol
CID 115832377
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-(2,5-dimethylpyrazol-3-yl)-N-methylethanamine
CID 105180408
2-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-methyl-1-pyridin-3-ylethanamine
CID 113470221
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-(2,4-dibromophenyl)-N-methylethanamine
CID 107946702

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(2,6-difluoro-3-methylphenyl)-N-methylethanamine?
The IUPAC name of 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(2,6-difluoro-3-methylphenyl)-N-methylethanamine (CID 105035152) is 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(2,6-difluoro-3-methylphenyl)-N-methylethanamine.
What is the SMILES notation for 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(2,6-difluoro-3-methylphenyl)-N-methylethanamine?
The canonical SMILES for 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(2,6-difluoro-3-methylphenyl)-N-methylethanamine is CNC(Cc1c(C)nn(C)c1Cl)c1c(F)ccc(C)c1F.
What is the InChIKey of 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(2,6-difluoro-3-methylphenyl)-N-methylethanamine?
The InChIKey is FBCDEEFLRWWQAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClF2N3/c1-8-5-6-11(17)13(14(8)18)12(19-3)7-10-9(2)20-21(4)15(10)16/h5-6,12,19H,7H2,1-4H3.
What are the key properties of 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(2,6-difluoro-3-methylphenyl)-N-methylethanamine?
2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(2,6-difluoro-3-methylphenyl)-N-methylethanamine has a molecular weight of 313.78 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(2,6-difluoro-3-methylphenyl)-N-methylethanamine is sourced from PubChem (CID 105035152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).