4-[(3R)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperidin-3-yl]benzoic acid

C20H27N3O2 — CID 97191492

IUPAC4-[(3R)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperidin-3-yl]benzoic acid
SMILESCC(C)(C)c1cc(CN2CCC[C@H](c3ccc(C(=O)O)cc3)C2)[nH]n1
InChIInChI=1S/C20H27N3O2/c1-20(2,3)18-11-17(21-22-18)13-23-10-4-5-16(12-23)14-6-8-15(9-7-14)19(24)25/h6-9,11,16H,4-5,10,12-13H2,1-3H3,(H,21,22)(H,24,25)/t16-/m0/s1
InChIKeyNUONCNCLDACSNX-INIZCTEOSA-N
MW341.46 g/mol
LogP3.79
Rot. Bonds4

About 4-[(3R)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperidin-3-yl]benzoic acid

4-[(3R)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperidin-3-yl]benzoic acid (PubChem CID 97191492) has the molecular formula C20H27N3O2 and a molecular weight of 341.46 g/mol. Its IUPAC name is 4-[(3R)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperidin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[(3R)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperidin-3-yl]benzoic acid
PubChem CID97191492
Molecular FormulaC20H27N3O2
Molecular Weight341.46 g/mol
Exact Mass341.21
IUPAC Name4-[(3R)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperidin-3-yl]benzoic acid
SMILESCC(C)(C)c1cc(CN2CCC[C@H](c3ccc(C(=O)O)cc3)C2)[nH]n1
InChIInChI=1S/C20H27N3O2/c1-20(2,3)18-11-17(21-22-18)13-23-10-4-5-16(12-23)14-6-8-15(9-7-14)19(24)25/h6-9,11,16H,4-5,10,12-13H2,1-3H3,(H,21,22)(H,24,25)/t16-/m0/s1
InChIKeyNUONCNCLDACSNX-INIZCTEOSA-N
XLogP3.79
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-(4-tert-butylphenyl)-1H-pyrazole-3-carboxylic acid
CID 3350092
3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-4-(trifluoromethyl)benzoic acid
CID 164879147
5-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-4-fluoro-2-methylbenzoic acid
CID 164879160
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-methylbenzoic acid
CID 164879184
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
4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1H-pyrazol-5-yl]benzoic acid
CID 14726560
2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]terephthalic acid
CID 166629341
3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-4-iodobenzoic acid
CID 166633263
5-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-2-fluorobenzoic acid
CID 164879213

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperidin-3-yl]benzoic acid?
The IUPAC name of 4-[(3R)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperidin-3-yl]benzoic acid (CID 97191492) is 4-[(3R)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperidin-3-yl]benzoic acid.
What is the SMILES notation for 4-[(3R)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperidin-3-yl]benzoic acid?
The canonical SMILES for 4-[(3R)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperidin-3-yl]benzoic acid is CC(C)(C)c1cc(CN2CCC[C@H](c3ccc(C(=O)O)cc3)C2)[nH]n1.
What is the InChIKey of 4-[(3R)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperidin-3-yl]benzoic acid?
The InChIKey is NUONCNCLDACSNX-INIZCTEOSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-20(2,3)18-11-17(21-22-18)13-23-10-4-5-16(12-23)14-6-8-15(9-7-14)19(24)25/h6-9,11,16H,4-5,10,12-13H2,1-3H3,(H,21,22)(H,24,25)/t16-/m0/s1.
What are the key properties of 4-[(3R)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperidin-3-yl]benzoic acid?
4-[(3R)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperidin-3-yl]benzoic acid has a molecular weight of 341.46 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperidin-3-yl]benzoic acid is sourced from PubChem (CID 97191492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).