N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]butan-1-amine

C14H18FN3 — CID 4590247

IUPACN-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]butan-1-amine
SMILESCCCCNCc1cn[nH]c1-c1ccc(F)cc1
InChIInChI=1S/C14H18FN3/c1-2-3-8-16-9-12-10-17-18-14(12)11-4-6-13(15)7-5-11/h4-7,10,16H,2-3,8-9H2,1H3,(H,17,18)
InChIKeyBPTNNBHBBVLIPA-UHFFFAOYSA-N
MW247.32 g/mol
LogP3.11
Rot. Bonds6

About N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]butan-1-amine

N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]butan-1-amine (PubChem CID 4590247) has the molecular formula C14H18FN3 and a molecular weight of 247.32 g/mol. Its IUPAC name is N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]butan-1-amine.

Molecular Properties

Compound NameN-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]butan-1-amine
PubChem CID4590247
Molecular FormulaC14H18FN3
Molecular Weight247.32 g/mol
Exact Mass247.15
IUPAC NameN-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]butan-1-amine
SMILESCCCCNCc1cn[nH]c1-c1ccc(F)cc1
InChIInChI=1S/C14H18FN3/c1-2-3-8-16-9-12-10-17-18-14(12)11-4-6-13(15)7-5-11/h4-7,10,16H,2-3,8-9H2,1H3,(H,17,18)
InChIKeyBPTNNBHBBVLIPA-UHFFFAOYSA-N
XLogP3.11
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-2-propoxyethanamine
CID 46983886
N-[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl]butan-1-amine
CID 4653228
N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]propan-1-amine
CID 4538755
N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-pyridin-2-ylbutan-1-amine
CID 46990222
4-fluoro-N-[2-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylamino]ethyl]benzamide
CID 46998774
N'-phenyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]propane-1,3-diamine
CID 166195819
N-[[5-(4-propan-2-ylsulfanylphenyl)-1H-pyrazol-4-yl]methyl]propan-1-amine
CID 79485483
N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-N',N'-dimethylpropane-1,3-diamine
CID 86913988
N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-2-[(2S)-oxolan-2-yl]ethanamine
CID 95592451
2-ethyl-N-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]hexan-1-amine
CID 4213258
N-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]-N'-(5-methyl-2-pyridinyl)propane-1,3-diamine
CID 131926386
N-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]ethanamine
CID 23005780

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]butan-1-amine?
The IUPAC name of N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]butan-1-amine (CID 4590247) is N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]butan-1-amine.
What is the SMILES notation for N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]butan-1-amine?
The canonical SMILES for N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]butan-1-amine is CCCCNCc1cn[nH]c1-c1ccc(F)cc1.
What is the InChIKey of N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]butan-1-amine?
The InChIKey is BPTNNBHBBVLIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3/c1-2-3-8-16-9-12-10-17-18-14(12)11-4-6-13(15)7-5-11/h4-7,10,16H,2-3,8-9H2,1H3,(H,17,18).
What are the key properties of N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]butan-1-amine?
N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]butan-1-amine has a molecular weight of 247.32 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]butan-1-amine is sourced from PubChem (CID 4590247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).