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

C13H15ClFN3 — CID 114058848

IUPAC(1S)-1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]ethanamine
SMILESCc1nn(-c2c(F)cccc2[C@H](C)N)c(C)c1Cl
InChIInChI=1S/C13H15ClFN3/c1-7(16)10-5-4-6-11(15)13(10)18-9(3)12(14)8(2)17-18/h4-7H,16H2,1-3H3/t7-/m0/s1
InChIKeyCMQCZEAHFVIKJI-ZETCQYMHSA-N
MW267.74 g/mol
LogP3.30
Rot. Bonds2

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

(1S)-1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]ethanamine (PubChem CID 114058848) has the molecular formula C13H15ClFN3 and a molecular weight of 267.74 g/mol. Its IUPAC name is (1S)-1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]ethanamine
PubChem CID114058848
Molecular FormulaC13H15ClFN3
Molecular Weight267.74 g/mol
Exact Mass267.09
IUPAC Name(1S)-1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]ethanamine
SMILESCc1nn(-c2c(F)cccc2[C@H](C)N)c(C)c1Cl
InChIInChI=1S/C13H15ClFN3/c1-7(16)10-5-4-6-11(15)13(10)18-9(3)12(14)8(2)17-18/h4-7H,16H2,1-3H3/t7-/m0/s1
InChIKeyCMQCZEAHFVIKJI-ZETCQYMHSA-N
XLogP3.30
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.74
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]ethanamine?
The IUPAC name of (1S)-1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]ethanamine (CID 114058848) is (1S)-1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]ethanamine.
What is the SMILES notation for (1S)-1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]ethanamine?
The canonical SMILES for (1S)-1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]ethanamine is Cc1nn(-c2c(F)cccc2[C@H](C)N)c(C)c1Cl.
What is the InChIKey of (1S)-1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]ethanamine?
The InChIKey is CMQCZEAHFVIKJI-ZETCQYMHSA-N. The full InChI is InChI=1S/C13H15ClFN3/c1-7(16)10-5-4-6-11(15)13(10)18-9(3)12(14)8(2)17-18/h4-7H,16H2,1-3H3/t7-/m0/s1.
What are the key properties of (1S)-1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]ethanamine?
(1S)-1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]ethanamine has a molecular weight of 267.74 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]ethanamine is sourced from PubChem (CID 114058848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).