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

C16H21ClFN3 — CID 115822317

IUPACN-[1-(2-chloro-3-fluorophenyl)-2-(1-ethylpyrazol-4-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1cnn(CC)c1)c1cccc(F)c1Cl
InChIInChI=1S/C16H21ClFN3/c1-3-8-19-15(9-12-10-20-21(4-2)11-12)13-6-5-7-14(18)16(13)17/h5-7,10-11,15,19H,3-4,8-9H2,1-2H3
InChIKeyQWECIUMFMMBMOU-UHFFFAOYSA-N
MW309.82 g/mol
LogP3.98
Rot. Bonds7

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

N-[1-(2-chloro-3-fluorophenyl)-2-(1-ethylpyrazol-4-yl)ethyl]propan-1-amine (PubChem CID 115822317) has the molecular formula C16H21ClFN3 and a molecular weight of 309.82 g/mol. Its IUPAC name is N-[1-(2-chloro-3-fluorophenyl)-2-(1-ethylpyrazol-4-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(2-chloro-3-fluorophenyl)-2-(1-ethylpyrazol-4-yl)ethyl]propan-1-amine
PubChem CID115822317
Molecular FormulaC16H21ClFN3
Molecular Weight309.82 g/mol
Exact Mass309.14
IUPAC NameN-[1-(2-chloro-3-fluorophenyl)-2-(1-ethylpyrazol-4-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1cnn(CC)c1)c1cccc(F)c1Cl
InChIInChI=1S/C16H21ClFN3/c1-3-8-19-15(9-12-10-20-21(4-2)11-12)13-6-5-7-14(18)16(13)17/h5-7,10-11,15,19H,3-4,8-9H2,1-2H3
InChIKeyQWECIUMFMMBMOU-UHFFFAOYSA-N
XLogP3.98
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.82
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(2,6-difluorophenyl)-2-(1-ethylpyrazol-4-yl)ethyl]propan-1-amine
CID 79517743
N-[1-(3-chloro-2-methylphenyl)-2-(1-ethylpyrazol-4-yl)ethyl]propan-1-amine
CID 107102137
N-[1-(4-bromo-2-chlorophenyl)-2-(1-ethylpyrazol-4-yl)ethyl]propan-1-amine
CID 115822076
1-(3-chloro-2-fluorophenyl)-N-ethyl-2-(1-ethylpyrazol-4-yl)ethanamine
CID 64714718
N-[1-(2,3-dichlorophenyl)-2-(1-methylpyrazol-4-yl)ethyl]propan-1-amine
CID 115821504
N-[1-(3,5-dichlorophenyl)-2-(1-ethylpyrazol-4-yl)ethyl]propan-1-amine
CID 115822802
N-[1-(4-bromo-3-chlorophenyl)-2-(1-ethylpyrazol-4-yl)ethyl]propan-1-amine
CID 115822956
N-[(2-bromo-3-fluorophenyl)-(1-ethylpyrazol-4-yl)methyl]propan-1-amine
CID 115815847
N-[2-(1-ethylpyrazol-4-yl)-1-pyridazin-4-ylethyl]propan-1-amine
CID 105114689
N-[1-(2-chloro-3-fluorophenyl)-2-(1-methylimidazol-2-yl)ethyl]propan-1-amine
CID 105011340
N-[2-(1-ethylpyrazol-4-yl)-1-thiophen-3-ylethyl]propan-1-amine
CID 62126619
N-[2-(1-ethylpyrazol-4-yl)-1-(4-methoxyphenyl)ethyl]propan-1-amine
CID 62126609

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-chloro-3-fluorophenyl)-2-(1-ethylpyrazol-4-yl)ethyl]propan-1-amine?
The IUPAC name of N-[1-(2-chloro-3-fluorophenyl)-2-(1-ethylpyrazol-4-yl)ethyl]propan-1-amine (CID 115822317) is N-[1-(2-chloro-3-fluorophenyl)-2-(1-ethylpyrazol-4-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(2-chloro-3-fluorophenyl)-2-(1-ethylpyrazol-4-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(2-chloro-3-fluorophenyl)-2-(1-ethylpyrazol-4-yl)ethyl]propan-1-amine is CCCNC(Cc1cnn(CC)c1)c1cccc(F)c1Cl.
What is the InChIKey of N-[1-(2-chloro-3-fluorophenyl)-2-(1-ethylpyrazol-4-yl)ethyl]propan-1-amine?
The InChIKey is QWECIUMFMMBMOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClFN3/c1-3-8-19-15(9-12-10-20-21(4-2)11-12)13-6-5-7-14(18)16(13)17/h5-7,10-11,15,19H,3-4,8-9H2,1-2H3.
What are the key properties of N-[1-(2-chloro-3-fluorophenyl)-2-(1-ethylpyrazol-4-yl)ethyl]propan-1-amine?
N-[1-(2-chloro-3-fluorophenyl)-2-(1-ethylpyrazol-4-yl)ethyl]propan-1-amine has a molecular weight of 309.82 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-chloro-3-fluorophenyl)-2-(1-ethylpyrazol-4-yl)ethyl]propan-1-amine is sourced from PubChem (CID 115822317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).