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

C15H19ClFN3 — CID 103040107

IUPACN-[2-(3-chloro-4-fluorophenyl)-1-(1-methylpyrazol-3-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(F)c(Cl)c1)c1ccn(C)n1
InChIInChI=1S/C15H19ClFN3/c1-3-7-18-15(14-6-8-20(2)19-14)10-11-4-5-13(17)12(16)9-11/h4-6,8-9,15,18H,3,7,10H2,1-2H3
InChIKeyNKJNYZIEXOELSX-UHFFFAOYSA-N
MW295.79 g/mol
LogP3.50
Rot. Bonds6

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

N-[2-(3-chloro-4-fluorophenyl)-1-(1-methylpyrazol-3-yl)ethyl]propan-1-amine (PubChem CID 103040107) has the molecular formula C15H19ClFN3 and a molecular weight of 295.79 g/mol. Its IUPAC name is N-[2-(3-chloro-4-fluorophenyl)-1-(1-methylpyrazol-3-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(3-chloro-4-fluorophenyl)-1-(1-methylpyrazol-3-yl)ethyl]propan-1-amine
PubChem CID103040107
Molecular FormulaC15H19ClFN3
Molecular Weight295.79 g/mol
Exact Mass295.13
IUPAC NameN-[2-(3-chloro-4-fluorophenyl)-1-(1-methylpyrazol-3-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(F)c(Cl)c1)c1ccn(C)n1
InChIInChI=1S/C15H19ClFN3/c1-3-7-18-15(14-6-8-20(2)19-14)10-11-4-5-13(17)12(16)9-11/h4-6,8-9,15,18H,3,7,10H2,1-2H3
InChIKeyNKJNYZIEXOELSX-UHFFFAOYSA-N
XLogP3.50
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.79
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1,2-bis(1-methylpyrazol-3-yl)ethyl]propan-1-amine
CID 82876021
N-[1-(4-bromophenyl)-2-(3-chloro-4-fluorophenyl)ethyl]propan-1-amine
CID 103039790
N-[(5-chloro-2-fluorophenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine
CID 103131480
N-[2-(2-bromo-5-fluorophenyl)-1-(1-methylpyrazol-3-yl)ethyl]propan-1-amine
CID 65197614
N-[2-(3-chloro-4-fluorophenyl)-1-(2-methyl-3-pyridinyl)ethyl]propan-1-amine
CID 103043214
2-(2,4-dichlorophenyl)-N-ethyl-1-(1-methylpyrazol-3-yl)ethanamine
CID 65200540
1-(3-chloro-4-fluorophenyl)-3-methyl-N-propylbutan-2-amine
CID 103039834
N-[2-(furan-2-yl)-1-(1-methylpyrazol-3-yl)ethyl]propan-1-amine
CID 83174760
N-[(3,5-dichlorophenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine
CID 103135352
N-[2-(3-bromo-4-fluorophenyl)-1-(1,3-dimethylpyrazol-4-yl)ethyl]propan-1-amine
CID 102803108
N-[2-(3-chloro-4-fluorophenyl)-1-(3-methoxythiophen-2-yl)ethyl]propan-1-amine
CID 103043241
N-ethyl-2-(4-iodophenyl)-1-(1-methylpyrazol-3-yl)ethanamine
CID 65479181

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chloro-4-fluorophenyl)-1-(1-methylpyrazol-3-yl)ethyl]propan-1-amine?
The IUPAC name of N-[2-(3-chloro-4-fluorophenyl)-1-(1-methylpyrazol-3-yl)ethyl]propan-1-amine (CID 103040107) is N-[2-(3-chloro-4-fluorophenyl)-1-(1-methylpyrazol-3-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(3-chloro-4-fluorophenyl)-1-(1-methylpyrazol-3-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(3-chloro-4-fluorophenyl)-1-(1-methylpyrazol-3-yl)ethyl]propan-1-amine is CCCNC(Cc1ccc(F)c(Cl)c1)c1ccn(C)n1.
What is the InChIKey of N-[2-(3-chloro-4-fluorophenyl)-1-(1-methylpyrazol-3-yl)ethyl]propan-1-amine?
The InChIKey is NKJNYZIEXOELSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClFN3/c1-3-7-18-15(14-6-8-20(2)19-14)10-11-4-5-13(17)12(16)9-11/h4-6,8-9,15,18H,3,7,10H2,1-2H3.
What are the key properties of N-[2-(3-chloro-4-fluorophenyl)-1-(1-methylpyrazol-3-yl)ethyl]propan-1-amine?
N-[2-(3-chloro-4-fluorophenyl)-1-(1-methylpyrazol-3-yl)ethyl]propan-1-amine has a molecular weight of 295.79 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chloro-4-fluorophenyl)-1-(1-methylpyrazol-3-yl)ethyl]propan-1-amine is sourced from PubChem (CID 103040107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).