N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-(1-methylimidazol-2-yl)butan-1-amine

C18H22FN5 — CID 46989107

IUPACN-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-(1-methylimidazol-2-yl)butan-1-amine
SMILESCCCC(NCc1cn[nH]c1-c1ccc(F)cc1)c1nccn1C
InChIInChI=1S/C18H22FN5/c1-3-4-16(18-20-9-10-24(18)2)21-11-14-12-22-23-17(14)13-5-7-15(19)8-6-13/h5-10,12,16,21H,3-4,11H2,1-2H3,(H,22,23)
InChIKeyIODZQZHFVUAUNP-UHFFFAOYSA-N
MW327.41 g/mol
LogP3.58
Rot. Bonds7

About N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-(1-methylimidazol-2-yl)butan-1-amine

N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-(1-methylimidazol-2-yl)butan-1-amine (PubChem CID 46989107) has the molecular formula C18H22FN5 and a molecular weight of 327.41 g/mol. Its IUPAC name is N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-(1-methylimidazol-2-yl)butan-1-amine.

Molecular Properties

Compound NameN-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-(1-methylimidazol-2-yl)butan-1-amine
PubChem CID46989107
Molecular FormulaC18H22FN5
Molecular Weight327.41 g/mol
Exact Mass327.19
IUPAC NameN-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-(1-methylimidazol-2-yl)butan-1-amine
SMILESCCCC(NCc1cn[nH]c1-c1ccc(F)cc1)c1nccn1C
InChIInChI=1S/C18H22FN5/c1-3-4-16(18-20-9-10-24(18)2)21-11-14-12-22-23-17(14)13-5-7-15(19)8-6-13/h5-10,12,16,21H,3-4,11H2,1-2H3,(H,22,23)
InChIKeyIODZQZHFVUAUNP-UHFFFAOYSA-N
XLogP3.58
TPSA58.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-(1-methylimidazol-2-yl)butan-1-amine?
The IUPAC name of N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-(1-methylimidazol-2-yl)butan-1-amine (CID 46989107) is N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-(1-methylimidazol-2-yl)butan-1-amine.
What is the SMILES notation for N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-(1-methylimidazol-2-yl)butan-1-amine?
The canonical SMILES for N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-(1-methylimidazol-2-yl)butan-1-amine is CCCC(NCc1cn[nH]c1-c1ccc(F)cc1)c1nccn1C.
What is the InChIKey of N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-(1-methylimidazol-2-yl)butan-1-amine?
The InChIKey is IODZQZHFVUAUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN5/c1-3-4-16(18-20-9-10-24(18)2)21-11-14-12-22-23-17(14)13-5-7-15(19)8-6-13/h5-10,12,16,21H,3-4,11H2,1-2H3,(H,22,23).
What are the key properties of N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-(1-methylimidazol-2-yl)butan-1-amine?
N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-(1-methylimidazol-2-yl)butan-1-amine has a molecular weight of 327.41 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-(1-methylimidazol-2-yl)butan-1-amine is sourced from PubChem (CID 46989107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).