N-[[3-(3-chloro-4-fluorophenyl)-1H-pyrazol-5-yl]methyl]ethanamine

C12H13ClFN3 — CID 55035889

IUPACN-[[3-(3-chloro-4-fluorophenyl)-1H-pyrazol-5-yl]methyl]ethanamine
SMILESCCNCc1cc(-c2ccc(F)c(Cl)c2)n[nH]1
InChIInChI=1S/C12H13ClFN3/c1-2-15-7-9-6-12(17-16-9)8-3-4-11(14)10(13)5-8/h3-6,15H,2,7H2,1H3,(H,16,17)
InChIKeyQGDKZTUPPALPNQ-UHFFFAOYSA-N
MW253.71 g/mol
LogP2.98
Rot. Bonds4

About N-[[3-(3-chloro-4-fluorophenyl)-1H-pyrazol-5-yl]methyl]ethanamine

N-[[3-(3-chloro-4-fluorophenyl)-1H-pyrazol-5-yl]methyl]ethanamine (PubChem CID 55035889) has the molecular formula C12H13ClFN3 and a molecular weight of 253.71 g/mol. Its IUPAC name is N-[[3-(3-chloro-4-fluorophenyl)-1H-pyrazol-5-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-(3-chloro-4-fluorophenyl)-1H-pyrazol-5-yl]methyl]ethanamine
PubChem CID55035889
Molecular FormulaC12H13ClFN3
Molecular Weight253.71 g/mol
Exact Mass253.08
IUPAC NameN-[[3-(3-chloro-4-fluorophenyl)-1H-pyrazol-5-yl]methyl]ethanamine
SMILESCCNCc1cc(-c2ccc(F)c(Cl)c2)n[nH]1
InChIInChI=1S/C12H13ClFN3/c1-2-15-7-9-6-12(17-16-9)8-3-4-11(14)10(13)5-8/h3-6,15H,2,7H2,1H3,(H,16,17)
InChIKeyQGDKZTUPPALPNQ-UHFFFAOYSA-N
XLogP2.98
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.71
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[3-(2,5-difluorophenyl)-1H-pyrazol-5-yl]methyl]ethanamine
CID 62112347
N-[[3-(3-bromophenyl)-1H-pyrazol-5-yl]methyl]ethanamine
CID 62112177
N-[[5-(3-chloro-4-fluorophenyl)thiophen-2-yl]methyl]ethanamine
CID 43287359
N-[(3-chloro-4-fluorophenyl)methyl]ethanamine
CID 62538918
3-(4-chlorophenyl)-5-ethyl-1H-pyrazole
CID 123618516
N-[[4-tert-butyl-2-(3-chloro-4-fluorophenyl)-1,3-thiazol-5-yl]methyl]ethanamine
CID 114362661
N-[[3-(5-bromo-2-fluorophenyl)-1H-pyrazol-5-yl]methyl]propan-1-amine
CID 82972817
5-(ethylaminomethyl)-3-(4-propan-2-ylphenyl)-1H-pyridazin-6-one
CID 82445513
1-(3-chloro-4-fluorophenyl)-2-(ethylamino)ethanol
CID 81160048
N-[[2-fluoro-5-(2,4,6-trichlorophenyl)phenyl]methyl]ethanamine
CID 105350026
[3-(3-chloro-4-methoxyphenyl)-1H-pyrazol-5-yl]methanol
CID 82049211
N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]ethanamine
CID 54847144

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-chloro-4-fluorophenyl)-1H-pyrazol-5-yl]methyl]ethanamine?
The IUPAC name of N-[[3-(3-chloro-4-fluorophenyl)-1H-pyrazol-5-yl]methyl]ethanamine (CID 55035889) is N-[[3-(3-chloro-4-fluorophenyl)-1H-pyrazol-5-yl]methyl]ethanamine.
What is the SMILES notation for N-[[3-(3-chloro-4-fluorophenyl)-1H-pyrazol-5-yl]methyl]ethanamine?
The canonical SMILES for N-[[3-(3-chloro-4-fluorophenyl)-1H-pyrazol-5-yl]methyl]ethanamine is CCNCc1cc(-c2ccc(F)c(Cl)c2)n[nH]1.
What is the InChIKey of N-[[3-(3-chloro-4-fluorophenyl)-1H-pyrazol-5-yl]methyl]ethanamine?
The InChIKey is QGDKZTUPPALPNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFN3/c1-2-15-7-9-6-12(17-16-9)8-3-4-11(14)10(13)5-8/h3-6,15H,2,7H2,1H3,(H,16,17).
What are the key properties of N-[[3-(3-chloro-4-fluorophenyl)-1H-pyrazol-5-yl]methyl]ethanamine?
N-[[3-(3-chloro-4-fluorophenyl)-1H-pyrazol-5-yl]methyl]ethanamine has a molecular weight of 253.71 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3-chloro-4-fluorophenyl)-1H-pyrazol-5-yl]methyl]ethanamine is sourced from PubChem (CID 55035889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).