3-[[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]benzoic acid

C17H18F3N3O2 — CID 122029320

IUPAC3-[[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2CCCC(c3cc(C(F)(F)F)n[nH]3)C2)c1
InChIInChI=1S/C17H18F3N3O2/c18-17(19,20)15-8-14(21-22-15)13-5-2-6-23(10-13)9-11-3-1-4-12(7-11)16(24)25/h1,3-4,7-8,13H,2,5-6,9-10H2,(H,21,22)(H,24,25)
InChIKeyBZGRXSOUCVZWIS-UHFFFAOYSA-N
MW353.34 g/mol
LogP3.51
Rot. Bonds4

About 3-[[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]benzoic acid

3-[[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]benzoic acid (PubChem CID 122029320) has the molecular formula C17H18F3N3O2 and a molecular weight of 353.34 g/mol. Its IUPAC name is 3-[[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]benzoic acid
PubChem CID122029320
Molecular FormulaC17H18F3N3O2
Molecular Weight353.34 g/mol
Exact Mass353.14
IUPAC Name3-[[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2CCCC(c3cc(C(F)(F)F)n[nH]3)C2)c1
InChIInChI=1S/C17H18F3N3O2/c18-17(19,20)15-8-14(21-22-15)13-5-2-6-23(10-13)9-11-3-1-4-12(7-11)16(24)25/h1,3-4,7-8,13H,2,5-6,9-10H2,(H,21,22)(H,24,25)
InChIKeyBZGRXSOUCVZWIS-UHFFFAOYSA-N
XLogP3.51
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-4-(trifluoromethyl)benzoic acid
CID 164879147
3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]benzoic acid
CID 164879178
3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-4-fluorobenzoic acid
CID 164879185
3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-2-fluorobenzoic acid
CID 164879193
3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-5-fluorobenzoic acid
CID 164879198
5-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-2-fluorobenzoic acid
CID 164879213
3-[[3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]methyl]benzoic acid
CID 110106382
4-{[3-(2H-Pyrazol-3-ylmethyl)piperidin-1-YL]methyl}benzoic acid
CID 110106383
2-[[3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]methyl]benzoic acid
CID 110106384
3-[[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]benzoic acid
CID 118739928
3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-4-fluorobenzoic acid;dihydrochloride
CID 166630315
3-(5-oxo-6-phenyl-4,7-dihydro-1H-pyrazolo[5,4-c]pyridin-3-yl)benzoic acid
CID 134807958

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]benzoic acid (CID 122029320) is 3-[[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]benzoic acid is O=C(O)c1cccc(CN2CCCC(c3cc(C(F)(F)F)n[nH]3)C2)c1.
What is the InChIKey of 3-[[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]benzoic acid?
The InChIKey is BZGRXSOUCVZWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O2/c18-17(19,20)15-8-14(21-22-15)13-5-2-6-23(10-13)9-11-3-1-4-12(7-11)16(24)25/h1,3-4,7-8,13H,2,5-6,9-10H2,(H,21,22)(H,24,25).
What are the key properties of 3-[[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]benzoic acid?
3-[[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]benzoic acid has a molecular weight of 353.34 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 122029320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).