N-[[1-(3-chloro-5-fluorophenyl)pyrazol-3-yl]methyl]-2-methylpropan-1-amine

C14H17ClFN3 — CID 107370969

IUPACN-[[1-(3-chloro-5-fluorophenyl)pyrazol-3-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1ccn(-c2cc(F)cc(Cl)c2)n1
InChIInChI=1S/C14H17ClFN3/c1-10(2)8-17-9-13-3-4-19(18-13)14-6-11(15)5-12(16)7-14/h3-7,10,17H,8-9H2,1-2H3
InChIKeyLYGGRLZFVOSYHJ-UHFFFAOYSA-N
MW281.76 g/mol
LogP3.41
Rot. Bonds5

About N-[[1-(3-chloro-5-fluorophenyl)pyrazol-3-yl]methyl]-2-methylpropan-1-amine

N-[[1-(3-chloro-5-fluorophenyl)pyrazol-3-yl]methyl]-2-methylpropan-1-amine (PubChem CID 107370969) has the molecular formula C14H17ClFN3 and a molecular weight of 281.76 g/mol. Its IUPAC name is N-[[1-(3-chloro-5-fluorophenyl)pyrazol-3-yl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[1-(3-chloro-5-fluorophenyl)pyrazol-3-yl]methyl]-2-methylpropan-1-amine
PubChem CID107370969
Molecular FormulaC14H17ClFN3
Molecular Weight281.76 g/mol
Exact Mass281.11
IUPAC NameN-[[1-(3-chloro-5-fluorophenyl)pyrazol-3-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1ccn(-c2cc(F)cc(Cl)c2)n1
InChIInChI=1S/C14H17ClFN3/c1-10(2)8-17-9-13-3-4-19(18-13)14-6-11(15)5-12(16)7-14/h3-7,10,17H,8-9H2,1-2H3
InChIKeyLYGGRLZFVOSYHJ-UHFFFAOYSA-N
XLogP3.41
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.76
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[1-(3-chloro-5-fluorophenyl)pyrazol-3-yl]methyl]-2-methoxyethanamine
CID 107370965
N-[[1-(3-chloro-5-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 107370975
N-[[1-(3-chloro-5-fluorophenyl)pyrazol-3-yl]methyl]-2-methylpropan-2-amine
CID 107370963
2-methyl-N-[[1-(5-methyl-3-pyridinyl)pyrazol-3-yl]methyl]propan-1-amine
CID 107587084
N-[[1-[(4-chloro-2-fluorophenyl)methyl]pyrazol-3-yl]methyl]-2-methylpropan-1-amine
CID 114859898
1-(3-chloro-5-fluorophenyl)pyrazol-3-amine
CID 107371299
N-[[1-[(5-fluoro-2-methylphenyl)methyl]pyrazol-3-yl]methyl]-2-methylpropan-1-amine
CID 105375458
3-methyl-N-[(1-phenylpyrazol-3-yl)methyl]butan-1-amine
CID 62887084
1-(3-chloro-5-fluorophenyl)-3-(hydroxymethyl)pyridazin-4-one
CID 91664547
4-methyl-2-[[(1-phenylpyrazol-3-yl)methylamino]methyl]pentanoic acid
CID 122073188
N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-methylpropan-1-amine
CID 64801963
N-[[1-(3-fluoro-5-nitrophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 107335706

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-chloro-5-fluorophenyl)pyrazol-3-yl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[1-(3-chloro-5-fluorophenyl)pyrazol-3-yl]methyl]-2-methylpropan-1-amine (CID 107370969) is N-[[1-(3-chloro-5-fluorophenyl)pyrazol-3-yl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[1-(3-chloro-5-fluorophenyl)pyrazol-3-yl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[1-(3-chloro-5-fluorophenyl)pyrazol-3-yl]methyl]-2-methylpropan-1-amine is CC(C)CNCc1ccn(-c2cc(F)cc(Cl)c2)n1.
What is the InChIKey of N-[[1-(3-chloro-5-fluorophenyl)pyrazol-3-yl]methyl]-2-methylpropan-1-amine?
The InChIKey is LYGGRLZFVOSYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFN3/c1-10(2)8-17-9-13-3-4-19(18-13)14-6-11(15)5-12(16)7-14/h3-7,10,17H,8-9H2,1-2H3.
What are the key properties of N-[[1-(3-chloro-5-fluorophenyl)pyrazol-3-yl]methyl]-2-methylpropan-1-amine?
N-[[1-(3-chloro-5-fluorophenyl)pyrazol-3-yl]methyl]-2-methylpropan-1-amine has a molecular weight of 281.76 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-chloro-5-fluorophenyl)pyrazol-3-yl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 107370969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).