(1S)-1-(3-chlorophenyl)-N-[1-(1H-pyrazol-5-yl)ethyl]ethanamine

C13H16ClN3 — CID 81366906

IUPAC(1S)-1-(3-chlorophenyl)-N-[1-(1H-pyrazol-5-yl)ethyl]ethanamine
SMILESCC(N[C@@H](C)c1cccc(Cl)c1)c1ccn[nH]1
InChIInChI=1S/C13H16ClN3/c1-9(11-4-3-5-12(14)8-11)16-10(2)13-6-7-15-17-13/h3-10,16H,1-2H3,(H,15,17)/t9-,10?/m0/s1
InChIKeyWMVBJBPVUWVQIO-RGURZIINSA-N
MW249.75 g/mol
LogP3.47
Rot. Bonds4

About (1S)-1-(3-chlorophenyl)-N-[1-(1H-pyrazol-5-yl)ethyl]ethanamine

(1S)-1-(3-chlorophenyl)-N-[1-(1H-pyrazol-5-yl)ethyl]ethanamine (PubChem CID 81366906) has the molecular formula C13H16ClN3 and a molecular weight of 249.75 g/mol. Its IUPAC name is (1S)-1-(3-chlorophenyl)-N-[1-(1H-pyrazol-5-yl)ethyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-(3-chlorophenyl)-N-[1-(1H-pyrazol-5-yl)ethyl]ethanamine
PubChem CID81366906
Molecular FormulaC13H16ClN3
Molecular Weight249.75 g/mol
Exact Mass249.10
IUPAC Name(1S)-1-(3-chlorophenyl)-N-[1-(1H-pyrazol-5-yl)ethyl]ethanamine
SMILESCC(N[C@@H](C)c1cccc(Cl)c1)c1ccn[nH]1
InChIInChI=1S/C13H16ClN3/c1-9(11-4-3-5-12(14)8-11)16-10(2)13-6-7-15-17-13/h3-10,16H,1-2H3,(H,15,17)/t9-,10?/m0/s1
InChIKeyWMVBJBPVUWVQIO-RGURZIINSA-N
XLogP3.47
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.75
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-1-(3-bromophenyl)-N-[1-(1H-pyrazol-5-yl)ethyl]ethanamine
CID 81371761
1-(3-fluorophenyl)-N-[1-(1H-pyrazol-5-yl)ethyl]ethanamine
CID 54881269
1-(3-chlorophenyl)-N-[1-(3-chlorophenyl)ethyl]ethanamine
CID 43099530
1-(3-chlorophenyl)-N-[1-(1H-pyrazol-5-yl)ethyl]propan-2-amine
CID 54881795
1-(2,4-dichlorophenyl)-N-[1-(1H-pyrazol-5-yl)ethyl]ethanamine
CID 54881392
(1R)-1-(4-methylphenyl)-N-[1-(1H-pyrazol-5-yl)ethyl]ethanamine
CID 81349237
(1R)-1-(4-bromophenyl)-N-[1-(1H-pyrazol-5-yl)ethyl]ethanamine
CID 81355261
(1S)-1-(3-chlorophenyl)-N-(1-pyridin-2-ylethyl)ethanamine
CID 81366506
N-[(1R)-1-(3-chlorophenyl)ethyl]-1-(4-methylphenyl)ethanamine
CID 81366687
(2R)-2-phenyl-2-[1-(1H-pyrazol-5-yl)ethylamino]ethanol
CID 107862495
2-[1-[1-(3-chlorophenyl)ethylamino]ethyl]benzene-1,3-diol
CID 107710455
1-(4-methoxyphenyl)-N-[1-(1H-pyrazol-5-yl)ethyl]ethanamine
CID 66242814

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-chlorophenyl)-N-[1-(1H-pyrazol-5-yl)ethyl]ethanamine?
The IUPAC name of (1S)-1-(3-chlorophenyl)-N-[1-(1H-pyrazol-5-yl)ethyl]ethanamine (CID 81366906) is (1S)-1-(3-chlorophenyl)-N-[1-(1H-pyrazol-5-yl)ethyl]ethanamine.
What is the SMILES notation for (1S)-1-(3-chlorophenyl)-N-[1-(1H-pyrazol-5-yl)ethyl]ethanamine?
The canonical SMILES for (1S)-1-(3-chlorophenyl)-N-[1-(1H-pyrazol-5-yl)ethyl]ethanamine is CC(N[C@@H](C)c1cccc(Cl)c1)c1ccn[nH]1.
What is the InChIKey of (1S)-1-(3-chlorophenyl)-N-[1-(1H-pyrazol-5-yl)ethyl]ethanamine?
The InChIKey is WMVBJBPVUWVQIO-RGURZIINSA-N. The full InChI is InChI=1S/C13H16ClN3/c1-9(11-4-3-5-12(14)8-11)16-10(2)13-6-7-15-17-13/h3-10,16H,1-2H3,(H,15,17)/t9-,10?/m0/s1.
What are the key properties of (1S)-1-(3-chlorophenyl)-N-[1-(1H-pyrazol-5-yl)ethyl]ethanamine?
(1S)-1-(3-chlorophenyl)-N-[1-(1H-pyrazol-5-yl)ethyl]ethanamine has a molecular weight of 249.75 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-chlorophenyl)-N-[1-(1H-pyrazol-5-yl)ethyl]ethanamine is sourced from PubChem (CID 81366906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).