3-[(4-fluorophenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidine-3-carboxylic acid

C18H22FN3O2 — CID 56875959

IUPAC3-[(4-fluorophenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidine-3-carboxylic acid
SMILESCn1cc(CN2CCCC(Cc3ccc(F)cc3)(C(=O)O)C2)cn1
InChIInChI=1S/C18H22FN3O2/c1-21-11-15(10-20-21)12-22-8-2-7-18(13-22,17(23)24)9-14-3-5-16(19)6-4-14/h3-6,10-11H,2,7-9,12-13H2,1H3,(H,23,24)
InChIKeyVQCBXYXXVVISHQ-UHFFFAOYSA-N
MW331.39 g/mol
LogP2.47
Rot. Bonds5

About 3-[(4-fluorophenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidine-3-carboxylic acid

3-[(4-fluorophenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidine-3-carboxylic acid (PubChem CID 56875959) has the molecular formula C18H22FN3O2 and a molecular weight of 331.39 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidine-3-carboxylic acid
PubChem CID56875959
Molecular FormulaC18H22FN3O2
Molecular Weight331.39 g/mol
Exact Mass331.17
IUPAC Name3-[(4-fluorophenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidine-3-carboxylic acid
SMILESCn1cc(CN2CCCC(Cc3ccc(F)cc3)(C(=O)O)C2)cn1
InChIInChI=1S/C18H22FN3O2/c1-21-11-15(10-20-21)12-22-8-2-7-18(13-22,17(23)24)9-14-3-5-16(19)6-4-14/h3-6,10-11H,2,7-9,12-13H2,1H3,(H,23,24)
InChIKeyVQCBXYXXVVISHQ-UHFFFAOYSA-N
XLogP2.47
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-(3-phenylpropyl)-4-piperidinecarboxylate
CID 16187284
ethyl 3-benzyl-1-[3-(1H-pyrazol-1-yl)propyl]piperidine-3-carboxylate
CID 16187638
{3-benzyl-1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}methanol
CID 16188140
ethyl 3-benzyl-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-piperidinecarboxylate
CID 16188448
ethyl 1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-4-(3-fluorobenzyl)-4-piperidinecarboxylate
CID 16188927
ethyl 1-[3-(1H-pyrazol-1-yl)propyl]-4-[2-(trifluoromethyl)benzyl]piperidine-4-carboxylate
CID 16189023
ethyl 1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-(3-fluorobenzyl)-4-piperidinecarboxylate
CID 16190374
ethyl 1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-4-(3-fluorobenzyl)piperidine-4-carboxylate
CID 16190624
ethyl 4-(3-phenylpropyl)-1-[3-(1H-pyrazol-1-yl)propyl]-4-piperidinecarboxylate
CID 16191387
3-[1-(2-Carboxyethyl)-3-(p-tolyl)pyrazol-4-yl]propanoic acid
CID 2389010
ethyl 4-(3-fluorobenzyl)-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-4-piperidinecarboxylate
CID 16190804
ethyl 1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-4-(2-phenylethyl)-4-piperidinecarboxylate
CID 16187322

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidine-3-carboxylic acid (CID 56875959) is 3-[(4-fluorophenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidine-3-carboxylic acid is Cn1cc(CN2CCCC(Cc3ccc(F)cc3)(C(=O)O)C2)cn1.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidine-3-carboxylic acid?
The InChIKey is VQCBXYXXVVISHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O2/c1-21-11-15(10-20-21)12-22-8-2-7-18(13-22,17(23)24)9-14-3-5-16(19)6-4-14/h3-6,10-11H,2,7-9,12-13H2,1H3,(H,23,24).
What are the key properties of 3-[(4-fluorophenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidine-3-carboxylic acid?
3-[(4-fluorophenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidine-3-carboxylic acid has a molecular weight of 331.39 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 56875959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).