(4-fluorophenyl)-[1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]piperidin-1-ium-4-yl]methanone

C23H25FN3O2+ — CID 7177655

IUPAC(4-fluorophenyl)-[1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]piperidin-1-ium-4-yl]methanone
SMILESCOc1ccc(-c2[nH]ncc2C[NH+]2CCC(C(=O)c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C23H24FN3O2/c1-29-21-8-4-16(5-9-21)22-19(14-25-26-22)15-27-12-10-18(11-13-27)23(28)17-2-6-20(24)7-3-17/h2-9,14,18H,10-13,15H2,1H3,(H,25,26)/p+1
InChIKeyAXMITCHOPGIFPP-UHFFFAOYSA-O
MW394.47 g/mol
LogP2.90
Rot. Bonds6

About (4-fluorophenyl)-[1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]piperidin-1-ium-4-yl]methanone

(4-fluorophenyl)-[1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]piperidin-1-ium-4-yl]methanone (PubChem CID 7177655) has the molecular formula C23H25FN3O2+ and a molecular weight of 394.47 g/mol. Its IUPAC name is (4-fluorophenyl)-[1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]piperidin-1-ium-4-yl]methanone.

Molecular Properties

Compound Name(4-fluorophenyl)-[1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]piperidin-1-ium-4-yl]methanone
PubChem CID7177655
Molecular FormulaC23H25FN3O2+
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name(4-fluorophenyl)-[1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]piperidin-1-ium-4-yl]methanone
SMILESCOc1ccc(-c2[nH]ncc2C[NH+]2CCC(C(=O)c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C23H24FN3O2/c1-29-21-8-4-16(5-9-21)22-19(14-25-26-22)15-27-12-10-18(11-13-27)23(28)17-2-6-20(24)7-3-17/h2-9,14,18H,10-13,15H2,1H3,(H,25,26)/p+1
InChIKeyAXMITCHOPGIFPP-UHFFFAOYSA-O
XLogP2.90
TPSA59.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-[1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]piperidin-1-ium-4-yl]methanone?
The IUPAC name of (4-fluorophenyl)-[1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]piperidin-1-ium-4-yl]methanone (CID 7177655) is (4-fluorophenyl)-[1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]piperidin-1-ium-4-yl]methanone.
What is the SMILES notation for (4-fluorophenyl)-[1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]piperidin-1-ium-4-yl]methanone?
The canonical SMILES for (4-fluorophenyl)-[1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]piperidin-1-ium-4-yl]methanone is COc1ccc(-c2[nH]ncc2C[NH+]2CCC(C(=O)c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of (4-fluorophenyl)-[1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]piperidin-1-ium-4-yl]methanone?
The InChIKey is AXMITCHOPGIFPP-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H24FN3O2/c1-29-21-8-4-16(5-9-21)22-19(14-25-26-22)15-27-12-10-18(11-13-27)23(28)17-2-6-20(24)7-3-17/h2-9,14,18H,10-13,15H2,1H3,(H,25,26)/p+1.
What are the key properties of (4-fluorophenyl)-[1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]piperidin-1-ium-4-yl]methanone?
(4-fluorophenyl)-[1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]piperidin-1-ium-4-yl]methanone has a molecular weight of 394.47 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-[1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]piperidin-1-ium-4-yl]methanone is sourced from PubChem (CID 7177655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).