1-(cyclohexen-1-yl)-N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]ethanamine

C18H22FN3 — CID 131894979

IUPAC1-(cyclohexen-1-yl)-N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]ethanamine
SMILESCC(NCc1cn[nH]c1-c1ccc(F)cc1)C1=CCCCC1
InChIInChI=1S/C18H22FN3/c1-13(14-5-3-2-4-6-14)20-11-16-12-21-22-18(16)15-7-9-17(19)10-8-15/h5,7-10,12-13,20H,2-4,6,11H2,1H3,(H,21,22)
InChIKeyBIOBOFKFVYICKK-UHFFFAOYSA-N
MW299.39 g/mol
LogP4.19
Rot. Bonds5

About 1-(cyclohexen-1-yl)-N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]ethanamine

1-(cyclohexen-1-yl)-N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]ethanamine (PubChem CID 131894979) has the molecular formula C18H22FN3 and a molecular weight of 299.39 g/mol. Its IUPAC name is 1-(cyclohexen-1-yl)-N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]ethanamine.

Molecular Properties

Compound Name1-(cyclohexen-1-yl)-N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]ethanamine
PubChem CID131894979
Molecular FormulaC18H22FN3
Molecular Weight299.39 g/mol
Exact Mass299.18
IUPAC Name1-(cyclohexen-1-yl)-N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]ethanamine
SMILESCC(NCc1cn[nH]c1-c1ccc(F)cc1)C1=CCCCC1
InChIInChI=1S/C18H22FN3/c1-13(14-5-3-2-4-6-14)20-11-16-12-21-22-18(16)15-7-9-17(19)10-8-15/h5,7-10,12-13,20H,2-4,6,11H2,1H3,(H,21,22)
InChIKeyBIOBOFKFVYICKK-UHFFFAOYSA-N
XLogP4.19
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

cyclohexen-1-yl-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methanol
CID 106651327
5-(4-fluorophenyl)-4-(2-methylpropyl)-1H-pyrazole
CID 59743851
N-[[5-(4-iodophenyl)-1H-pyrazol-4-yl]methyl]propan-2-amine
CID 114083286
(1R)-N-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]-1-thiophen-2-ylethanamine
CID 25338981
N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]butan-1-amine
CID 4590247
N-[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl]propan-2-amine
CID 79484672
2-[[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylamino]methyl]-2-methylcyclohexan-1-ol
CID 111696192
(1S)-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1-pyridin-4-ylethanamine
CID 81395317
5-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylamino]-4,4-dimethylpentan-2-ol
CID 111467905
N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-(1-methylimidazol-2-yl)butan-1-amine
CID 46989107
N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 40578642
2-methyl-N-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]propan-1-amine
CID 17461528

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexen-1-yl)-N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]ethanamine?
The IUPAC name of 1-(cyclohexen-1-yl)-N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]ethanamine (CID 131894979) is 1-(cyclohexen-1-yl)-N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]ethanamine.
What is the SMILES notation for 1-(cyclohexen-1-yl)-N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]ethanamine?
The canonical SMILES for 1-(cyclohexen-1-yl)-N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]ethanamine is CC(NCc1cn[nH]c1-c1ccc(F)cc1)C1=CCCCC1.
What is the InChIKey of 1-(cyclohexen-1-yl)-N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]ethanamine?
The InChIKey is BIOBOFKFVYICKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3/c1-13(14-5-3-2-4-6-14)20-11-16-12-21-22-18(16)15-7-9-17(19)10-8-15/h5,7-10,12-13,20H,2-4,6,11H2,1H3,(H,21,22).
What are the key properties of 1-(cyclohexen-1-yl)-N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]ethanamine?
1-(cyclohexen-1-yl)-N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]ethanamine has a molecular weight of 299.39 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexen-1-yl)-N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]ethanamine is sourced from PubChem (CID 131894979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).