N-[[2-(4-chloropyrazol-1-yl)-3-fluorophenyl]methyl]ethanamine

C12H13ClFN3 — CID 114069101

IUPACN-[[2-(4-chloropyrazol-1-yl)-3-fluorophenyl]methyl]ethanamine
SMILESCCNCc1cccc(F)c1-n1cc(Cl)cn1
InChIInChI=1S/C12H13ClFN3/c1-2-15-6-9-4-3-5-11(14)12(9)17-8-10(13)7-16-17/h3-5,7-8,15H,2,6H2,1H3
InChIKeyIQXGOWMMSFRYLO-UHFFFAOYSA-N
MW253.71 g/mol
LogP2.77
Rot. Bonds4

About N-[[2-(4-chloropyrazol-1-yl)-3-fluorophenyl]methyl]ethanamine

N-[[2-(4-chloropyrazol-1-yl)-3-fluorophenyl]methyl]ethanamine (PubChem CID 114069101) has the molecular formula C12H13ClFN3 and a molecular weight of 253.71 g/mol. Its IUPAC name is N-[[2-(4-chloropyrazol-1-yl)-3-fluorophenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[2-(4-chloropyrazol-1-yl)-3-fluorophenyl]methyl]ethanamine
PubChem CID114069101
Molecular FormulaC12H13ClFN3
Molecular Weight253.71 g/mol
Exact Mass253.08
IUPAC NameN-[[2-(4-chloropyrazol-1-yl)-3-fluorophenyl]methyl]ethanamine
SMILESCCNCc1cccc(F)c1-n1cc(Cl)cn1
InChIInChI=1S/C12H13ClFN3/c1-2-15-6-9-4-3-5-11(14)12(9)17-8-10(13)7-16-17/h3-5,7-8,15H,2,6H2,1H3
InChIKeyIQXGOWMMSFRYLO-UHFFFAOYSA-N
XLogP2.77
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.71
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[4-(4-chloropyrazol-1-yl)-3-fluorophenyl]methyl]ethanamine
CID 54909733
N-[[4-(4-chloropyrazol-1-yl)-6-methyl-3-pyridinyl]methyl]ethanamine
CID 81254179
N-[(4-chloro-2-pyrazol-1-ylphenyl)methyl]ethanamine
CID 114854091
N-[(2-chloro-3-fluorophenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine
CID 103897855
[2-(4-chloropyrazol-1-yl)phenyl]methanol
CID 61035792
N-[[4-chloro-2-(4-chloropyrazol-1-yl)phenyl]methyl]-2-methylpropan-1-amine
CID 114854309
1-[2-(aminomethyl)-6-fluorophenyl]pyrazole-4-carboxamide
CID 114069150
2-(4-chloropyrazol-1-yl)-5-(ethylaminomethyl)benzonitrile
CID 114063830
N-[(2-bromo-4-chlorophenyl)methyl]ethanamine
CID 81497013
1-[4-chloro-2-(4-chloropyrazol-1-yl)phenyl]-N-methylmethanamine
CID 114854289
N-[[1-[(2-chloro-3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]ethanamine
CID 112654516
ethyl 1-(2,6-difluorophenyl)pyrazole-4-carboxylate
CID 135154885

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-chloropyrazol-1-yl)-3-fluorophenyl]methyl]ethanamine?
The IUPAC name of N-[[2-(4-chloropyrazol-1-yl)-3-fluorophenyl]methyl]ethanamine (CID 114069101) is N-[[2-(4-chloropyrazol-1-yl)-3-fluorophenyl]methyl]ethanamine.
What is the SMILES notation for N-[[2-(4-chloropyrazol-1-yl)-3-fluorophenyl]methyl]ethanamine?
The canonical SMILES for N-[[2-(4-chloropyrazol-1-yl)-3-fluorophenyl]methyl]ethanamine is CCNCc1cccc(F)c1-n1cc(Cl)cn1.
What is the InChIKey of N-[[2-(4-chloropyrazol-1-yl)-3-fluorophenyl]methyl]ethanamine?
The InChIKey is IQXGOWMMSFRYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFN3/c1-2-15-6-9-4-3-5-11(14)12(9)17-8-10(13)7-16-17/h3-5,7-8,15H,2,6H2,1H3.
What are the key properties of N-[[2-(4-chloropyrazol-1-yl)-3-fluorophenyl]methyl]ethanamine?
N-[[2-(4-chloropyrazol-1-yl)-3-fluorophenyl]methyl]ethanamine has a molecular weight of 253.71 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-chloropyrazol-1-yl)-3-fluorophenyl]methyl]ethanamine is sourced from PubChem (CID 114069101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).