N-[[1-[(4-chloro-2-fluorophenyl)methyl]pyrazol-3-yl]methyl]-2-methylpropan-1-amine

C15H19ClFN3 — CID 114859898

IUPACN-[[1-[(4-chloro-2-fluorophenyl)methyl]pyrazol-3-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1ccn(Cc2ccc(Cl)cc2F)n1
InChIInChI=1S/C15H19ClFN3/c1-11(2)8-18-9-14-5-6-20(19-14)10-12-3-4-13(16)7-15(12)17/h3-7,11,18H,8-10H2,1-2H3
InChIKeyONATXYXOVVLNQB-UHFFFAOYSA-N
MW295.79 g/mol
LogP3.47
Rot. Bonds6

About N-[[1-[(4-chloro-2-fluorophenyl)methyl]pyrazol-3-yl]methyl]-2-methylpropan-1-amine

N-[[1-[(4-chloro-2-fluorophenyl)methyl]pyrazol-3-yl]methyl]-2-methylpropan-1-amine (PubChem CID 114859898) has the molecular formula C15H19ClFN3 and a molecular weight of 295.79 g/mol. Its IUPAC name is N-[[1-[(4-chloro-2-fluorophenyl)methyl]pyrazol-3-yl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[1-[(4-chloro-2-fluorophenyl)methyl]pyrazol-3-yl]methyl]-2-methylpropan-1-amine
PubChem CID114859898
Molecular FormulaC15H19ClFN3
Molecular Weight295.79 g/mol
Exact Mass295.13
IUPAC NameN-[[1-[(4-chloro-2-fluorophenyl)methyl]pyrazol-3-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1ccn(Cc2ccc(Cl)cc2F)n1
InChIInChI=1S/C15H19ClFN3/c1-11(2)8-18-9-14-5-6-20(19-14)10-12-3-4-13(16)7-15(12)17/h3-7,11,18H,8-10H2,1-2H3
InChIKeyONATXYXOVVLNQB-UHFFFAOYSA-N
XLogP3.47
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 ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[1-[(4-chloro-2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine
CID 114859939
N-[[1-[(5-fluoro-2-methylphenyl)methyl]pyrazol-3-yl]methyl]-2-methylpropan-1-amine
CID 105375458
N-[[1-(3-chloro-5-fluorophenyl)pyrazol-3-yl]methyl]-2-methylpropan-1-amine
CID 107370969
2-methyl-N-[(1-propylpyrazol-3-yl)methyl]propan-1-amine;hydrochloride
CID 126968063
N-[[1-[(2-chloro-5-fluorophenyl)methyl]pyrazol-3-yl]methyl]propan-1-amine
CID 102620396
1-(2,4-difluorophenyl)-N-[(1-propan-2-ylpyrazol-3-yl)methyl]methanamine
CID 64687357
N-[(4-chloro-2-fluorophenyl)methyl]-2-piperidin-1-ylpropan-1-amine
CID 114842146
1-[1-[(4-chloro-2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-N-methylmethanamine
CID 114859930
2-chloro-N-[(4-chloro-2-fluorophenyl)methyl]butan-1-amine
CID 114859402
1-[1-[(4-chloro-2-fluorophenyl)methyl]triazol-4-yl]ethanol
CID 114858230
N-[(4-chloro-2-fluorophenyl)methyl]-2-methyl-3-pyrrolidin-1-ylpropan-1-amine
CID 114842325
N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-methylpropan-1-amine
CID 64801963

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(4-chloro-2-fluorophenyl)methyl]pyrazol-3-yl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[1-[(4-chloro-2-fluorophenyl)methyl]pyrazol-3-yl]methyl]-2-methylpropan-1-amine (CID 114859898) is N-[[1-[(4-chloro-2-fluorophenyl)methyl]pyrazol-3-yl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[1-[(4-chloro-2-fluorophenyl)methyl]pyrazol-3-yl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[1-[(4-chloro-2-fluorophenyl)methyl]pyrazol-3-yl]methyl]-2-methylpropan-1-amine is CC(C)CNCc1ccn(Cc2ccc(Cl)cc2F)n1.
What is the InChIKey of N-[[1-[(4-chloro-2-fluorophenyl)methyl]pyrazol-3-yl]methyl]-2-methylpropan-1-amine?
The InChIKey is ONATXYXOVVLNQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClFN3/c1-11(2)8-18-9-14-5-6-20(19-14)10-12-3-4-13(16)7-15(12)17/h3-7,11,18H,8-10H2,1-2H3.
What are the key properties of N-[[1-[(4-chloro-2-fluorophenyl)methyl]pyrazol-3-yl]methyl]-2-methylpropan-1-amine?
N-[[1-[(4-chloro-2-fluorophenyl)methyl]pyrazol-3-yl]methyl]-2-methylpropan-1-amine has a molecular weight of 295.79 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(4-chloro-2-fluorophenyl)methyl]pyrazol-3-yl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 114859898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).