N-[2-(4-chloro-2-fluorophenyl)-1-(2,5-dimethylpyrazol-3-yl)ethyl]propan-1-amine

C16H21ClFN3 — CID 105190484

IUPACN-[2-(4-chloro-2-fluorophenyl)-1-(2,5-dimethylpyrazol-3-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(Cl)cc1F)c1cc(C)nn1C
InChIInChI=1S/C16H21ClFN3/c1-4-7-19-15(16-8-11(2)20-21(16)3)9-12-5-6-13(17)10-14(12)18/h5-6,8,10,15,19H,4,7,9H2,1-3H3
InChIKeyKACYBHYBFMRJRI-UHFFFAOYSA-N
MW309.82 g/mol
LogP3.80
Rot. Bonds6

About N-[2-(4-chloro-2-fluorophenyl)-1-(2,5-dimethylpyrazol-3-yl)ethyl]propan-1-amine

N-[2-(4-chloro-2-fluorophenyl)-1-(2,5-dimethylpyrazol-3-yl)ethyl]propan-1-amine (PubChem CID 105190484) has the molecular formula C16H21ClFN3 and a molecular weight of 309.82 g/mol. Its IUPAC name is N-[2-(4-chloro-2-fluorophenyl)-1-(2,5-dimethylpyrazol-3-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(4-chloro-2-fluorophenyl)-1-(2,5-dimethylpyrazol-3-yl)ethyl]propan-1-amine
PubChem CID105190484
Molecular FormulaC16H21ClFN3
Molecular Weight309.82 g/mol
Exact Mass309.14
IUPAC NameN-[2-(4-chloro-2-fluorophenyl)-1-(2,5-dimethylpyrazol-3-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(Cl)cc1F)c1cc(C)nn1C
InChIInChI=1S/C16H21ClFN3/c1-4-7-19-15(16-8-11(2)20-21(16)3)9-12-5-6-13(17)10-14(12)18/h5-6,8,10,15,19H,4,7,9H2,1-3H3
InChIKeyKACYBHYBFMRJRI-UHFFFAOYSA-N
XLogP3.80
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.82
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chloro-2-fluorophenyl)-1-(2,5-dimethylpyrazol-3-yl)-N-methylethanamine
CID 105190505
N-[1-(2,5-dimethylpyrazol-3-yl)-2-(5-fluoro-2-methylphenyl)ethyl]propan-1-amine
CID 105377138
N-[2-(4-chloro-2-fluorophenyl)-1-pyrimidin-4-ylethyl]propan-1-amine
CID 114855708
N-[2-(4-chloro-2-fluorophenyl)-1-(3-methylphenyl)ethyl]propan-1-amine
CID 114855297
1-(2,5-dimethylpyrazol-3-yl)-N-ethyl-2-(5-fluoro-2-methylphenyl)ethanamine
CID 105377494
2-(2-chloro-4-methylphenyl)-1-(2,5-dimethylpyrazol-3-yl)-N-ethylethanamine
CID 106866129
N-[2-(4-chloro-2-fluorophenyl)-1-(2-methylpyrimidin-4-yl)ethyl]propan-1-amine
CID 114856789
N-[2-(4-chlorophenyl)-1-(2-ethyl-5-methylpyrazol-3-yl)ethyl]propan-1-amine
CID 105085268
N-[1-(3,5-dichlorophenyl)-2-(2,5-dimethylpyrazol-3-yl)ethyl]propan-1-amine
CID 104996379
1-(2,5-dimethylpyrazol-3-yl)-3-methyl-N-propylbut-3-en-1-amine
CID 105163107
N-[1-(2,5-dimethylpyrazol-3-yl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
CID 105161876
N-[2-(4-chloro-2-fluorophenyl)-1-(2,5-dibromothiophen-3-yl)ethyl]propan-1-amine
CID 107969331

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chloro-2-fluorophenyl)-1-(2,5-dimethylpyrazol-3-yl)ethyl]propan-1-amine?
The IUPAC name of N-[2-(4-chloro-2-fluorophenyl)-1-(2,5-dimethylpyrazol-3-yl)ethyl]propan-1-amine (CID 105190484) is N-[2-(4-chloro-2-fluorophenyl)-1-(2,5-dimethylpyrazol-3-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(4-chloro-2-fluorophenyl)-1-(2,5-dimethylpyrazol-3-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(4-chloro-2-fluorophenyl)-1-(2,5-dimethylpyrazol-3-yl)ethyl]propan-1-amine is CCCNC(Cc1ccc(Cl)cc1F)c1cc(C)nn1C.
What is the InChIKey of N-[2-(4-chloro-2-fluorophenyl)-1-(2,5-dimethylpyrazol-3-yl)ethyl]propan-1-amine?
The InChIKey is KACYBHYBFMRJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClFN3/c1-4-7-19-15(16-8-11(2)20-21(16)3)9-12-5-6-13(17)10-14(12)18/h5-6,8,10,15,19H,4,7,9H2,1-3H3.
What are the key properties of N-[2-(4-chloro-2-fluorophenyl)-1-(2,5-dimethylpyrazol-3-yl)ethyl]propan-1-amine?
N-[2-(4-chloro-2-fluorophenyl)-1-(2,5-dimethylpyrazol-3-yl)ethyl]propan-1-amine has a molecular weight of 309.82 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chloro-2-fluorophenyl)-1-(2,5-dimethylpyrazol-3-yl)ethyl]propan-1-amine is sourced from PubChem (CID 105190484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).