2-[1-(3-chloro-4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethanamine

C13H15ClFN3 — CID 82092416

IUPAC2-[1-(3-chloro-4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethanamine
SMILESCc1nn(-c2ccc(F)c(Cl)c2)c(C)c1CCN
InChIInChI=1S/C13H15ClFN3/c1-8-11(5-6-16)9(2)18(17-8)10-3-4-13(15)12(14)7-10/h3-4,7H,5-6,16H2,1-2H3
InChIKeyGSFKNSLTIZNCLN-UHFFFAOYSA-N
MW267.74 g/mol
LogP2.78
Rot. Bonds3

About 2-[1-(3-chloro-4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethanamine

2-[1-(3-chloro-4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethanamine (PubChem CID 82092416) has the molecular formula C13H15ClFN3 and a molecular weight of 267.74 g/mol. Its IUPAC name is 2-[1-(3-chloro-4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethanamine.

Molecular Properties

Compound Name2-[1-(3-chloro-4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethanamine
PubChem CID82092416
Molecular FormulaC13H15ClFN3
Molecular Weight267.74 g/mol
Exact Mass267.09
IUPAC Name2-[1-(3-chloro-4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethanamine
SMILESCc1nn(-c2ccc(F)c(Cl)c2)c(C)c1CCN
InChIInChI=1S/C13H15ClFN3/c1-8-11(5-6-16)9(2)18(17-8)10-3-4-13(15)12(14)7-10/h3-4,7H,5-6,16H2,1-2H3
InChIKeyGSFKNSLTIZNCLN-UHFFFAOYSA-N
XLogP2.78
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.74
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(3-chloro-4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]ethanamine
CID 82482089
N-[2-[1-(4-chloro-3-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethyl]propan-1-amine
CID 79224678
2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]-N-methylethanamine
CID 79220516
[1-(3-chloro-4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]methanamine
CID 82091856
2-[1-(3-chloro-2-methylphenyl)-3,5-dimethylpyrazol-4-yl]ethanamine
CID 82091408
[1-[4-chloro-3-(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-4-yl]methanamine
CID 82094824
2-[1-(4-chloro-3-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetic acid
CID 79149652
1-(4-chlorophenyl)-4-ethyl-3,5-dimethylpyrazole
CID 50888250
1-(3-chloro-4-fluorophenyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-amine
CID 103043410
3-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 16796125
2-chloro-4-(3,4,5-trimethylpyrazol-1-yl)aniline
CID 82513276
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propan-1-amine
CID 79220501

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chloro-4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethanamine?
The IUPAC name of 2-[1-(3-chloro-4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethanamine (CID 82092416) is 2-[1-(3-chloro-4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethanamine.
What is the SMILES notation for 2-[1-(3-chloro-4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethanamine?
The canonical SMILES for 2-[1-(3-chloro-4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethanamine is Cc1nn(-c2ccc(F)c(Cl)c2)c(C)c1CCN.
What is the InChIKey of 2-[1-(3-chloro-4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethanamine?
The InChIKey is GSFKNSLTIZNCLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFN3/c1-8-11(5-6-16)9(2)18(17-8)10-3-4-13(15)12(14)7-10/h3-4,7H,5-6,16H2,1-2H3.
What are the key properties of 2-[1-(3-chloro-4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethanamine?
2-[1-(3-chloro-4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethanamine has a molecular weight of 267.74 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-chloro-4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethanamine is sourced from PubChem (CID 82092416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).