N-[[2-(4-chloropyrazol-1-yl)-5-fluorophenyl]methyl]propan-2-amine

C13H15ClFN3 — CID 54910009

IUPACN-[[2-(4-chloropyrazol-1-yl)-5-fluorophenyl]methyl]propan-2-amine
SMILESCC(C)NCc1cc(F)ccc1-n1cc(Cl)cn1
InChIInChI=1S/C13H15ClFN3/c1-9(2)16-6-10-5-12(15)3-4-13(10)18-8-11(14)7-17-18/h3-5,7-9,16H,6H2,1-2H3
InChIKeyIJJPRHYFWMYZPG-UHFFFAOYSA-N
MW267.74 g/mol
LogP3.16
Rot. Bonds4

About N-[[2-(4-chloropyrazol-1-yl)-5-fluorophenyl]methyl]propan-2-amine

N-[[2-(4-chloropyrazol-1-yl)-5-fluorophenyl]methyl]propan-2-amine (PubChem CID 54910009) has the molecular formula C13H15ClFN3 and a molecular weight of 267.74 g/mol. Its IUPAC name is N-[[2-(4-chloropyrazol-1-yl)-5-fluorophenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[2-(4-chloropyrazol-1-yl)-5-fluorophenyl]methyl]propan-2-amine
PubChem CID54910009
Molecular FormulaC13H15ClFN3
Molecular Weight267.74 g/mol
Exact Mass267.09
IUPAC NameN-[[2-(4-chloropyrazol-1-yl)-5-fluorophenyl]methyl]propan-2-amine
SMILESCC(C)NCc1cc(F)ccc1-n1cc(Cl)cn1
InChIInChI=1S/C13H15ClFN3/c1-9(2)16-6-10-5-12(15)3-4-13(10)18-8-11(14)7-17-18/h3-5,7-9,16H,6H2,1-2H3
InChIKeyIJJPRHYFWMYZPG-UHFFFAOYSA-N
XLogP3.16
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.74
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-1-[2-(4-chloropyrazol-1-yl)-5-fluorophenyl]ethanol
CID 78941315
N-[[5-fluoro-2-(3-propan-2-ylpyrazol-1-yl)phenyl]methyl]propan-2-amine
CID 62489855
1-[5-chloro-2-(4-chloropyrazol-1-yl)phenyl]-N-methylmethanamine
CID 114854301
N-[[2-chloro-6-(4-chloropyrazol-1-yl)phenyl]methyl]propan-2-amine
CID 54909921
N-[[1-(2,4-difluorophenyl)-5-propan-2-ylpyrazol-4-yl]methyl]propan-2-amine
CID 66439849
N-[[4-chloro-2-(4-chloropyrazol-1-yl)phenyl]methyl]-2-methylpropan-1-amine
CID 114854309
1-[4-fluoro-2-[(2-methylpropylamino)methyl]phenyl]pyrazole-4-carboxamide
CID 64781223
N-[[5-fluoro-2-(1,4-thiazepan-4-yl)phenyl]methyl]propan-2-amine
CID 61419095
N-[[2-(3,5-diethylpyrazol-1-yl)-5-fluorophenyl]methyl]propan-2-amine
CID 82698530
N-[[2-(3,5-dimethylpiperidin-1-yl)-5-fluorophenyl]methyl]propan-2-amine
CID 43313806
N-[[2-(4-bromopyrazol-1-yl)-5-fluorophenyl]methyl]propan-1-amine
CID 54909608
1-[4-chloro-2-(4-chloropyrazol-1-yl)phenyl]-N-methylmethanamine
CID 114854289

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-chloropyrazol-1-yl)-5-fluorophenyl]methyl]propan-2-amine?
The IUPAC name of N-[[2-(4-chloropyrazol-1-yl)-5-fluorophenyl]methyl]propan-2-amine (CID 54910009) is N-[[2-(4-chloropyrazol-1-yl)-5-fluorophenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[2-(4-chloropyrazol-1-yl)-5-fluorophenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[2-(4-chloropyrazol-1-yl)-5-fluorophenyl]methyl]propan-2-amine is CC(C)NCc1cc(F)ccc1-n1cc(Cl)cn1.
What is the InChIKey of N-[[2-(4-chloropyrazol-1-yl)-5-fluorophenyl]methyl]propan-2-amine?
The InChIKey is IJJPRHYFWMYZPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFN3/c1-9(2)16-6-10-5-12(15)3-4-13(10)18-8-11(14)7-17-18/h3-5,7-9,16H,6H2,1-2H3.
What are the key properties of N-[[2-(4-chloropyrazol-1-yl)-5-fluorophenyl]methyl]propan-2-amine?
N-[[2-(4-chloropyrazol-1-yl)-5-fluorophenyl]methyl]propan-2-amine has a molecular weight of 267.74 g/mol, XLogP of 3.16, 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)-5-fluorophenyl]methyl]propan-2-amine is sourced from PubChem (CID 54910009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).