4-[[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]benzoic acid

C22H23N3O2 — CID 56741084

IUPAC4-[[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CCC(c3[nH]ncc3-c3ccccc3)CC2)cc1
InChIInChI=1S/C22H23N3O2/c26-22(27)19-8-6-16(7-9-19)15-25-12-10-18(11-13-25)21-20(14-23-24-21)17-4-2-1-3-5-17/h1-9,14,18H,10-13,15H2,(H,23,24)(H,26,27)
InChIKeyXFXHYMXSLHFTTC-UHFFFAOYSA-N
MW361.45 g/mol
LogP4.15
Rot. Bonds5

About 4-[[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]benzoic acid

4-[[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]benzoic acid (PubChem CID 56741084) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is 4-[[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]benzoic acid
PubChem CID56741084
Molecular FormulaC22H23N3O2
Molecular Weight361.45 g/mol
Exact Mass361.18
IUPAC Name4-[[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CCC(c3[nH]ncc3-c3ccccc3)CC2)cc1
InChIInChI=1S/C22H23N3O2/c26-22(27)19-8-6-16(7-9-19)15-25-12-10-18(11-13-25)21-20(14-23-24-21)17-4-2-1-3-5-17/h1-9,14,18H,10-13,15H2,(H,23,24)(H,26,27)
InChIKeyXFXHYMXSLHFTTC-UHFFFAOYSA-N
XLogP4.15
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidine
CID 42479344
1-ethyl-4-(4-phenyl-1H-pyrazol-5-yl)piperidine
CID 70765763
2,6-dimethoxy-4-[[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]phenol
CID 56750158
1-benzyl-4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidine
CID 42165171
4-[(4-phenylpiperidin-1-yl)methyl]benzoic acid;hydrochloride
CID 146018012
(2S)-2-hydroxy-1-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
CID 95197316
4-(1-benzylpiperidin-4-yl)benzoic acid
CID 125492559
4-[5-[(3S)-1-(2-phenylmethoxyethyl)piperidin-3-yl]-1H-pyrazol-4-yl]benzoic acid
CID 95821039
2-[4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]acetic acid
CID 56741273
tert-butyl (3R)-3-[4-[4-(piperidin-1-ylmethyl)phenyl]-1H-pyrazol-5-yl]piperidine-1-carboxylate
CID 125002381
2-methyl-4-[4-[[4-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]methyl]phenyl]but-3-yn-2-ol
CID 42483502
1-[2-oxo-2-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethyl]azepan-2-one
CID 56756584

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]benzoic acid (CID 56741084) is 4-[[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]benzoic acid is O=C(O)c1ccc(CN2CCC(c3[nH]ncc3-c3ccccc3)CC2)cc1.
What is the InChIKey of 4-[[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]benzoic acid?
The InChIKey is XFXHYMXSLHFTTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2/c26-22(27)19-8-6-16(7-9-19)15-25-12-10-18(11-13-25)21-20(14-23-24-21)17-4-2-1-3-5-17/h1-9,14,18H,10-13,15H2,(H,23,24)(H,26,27).
What are the key properties of 4-[[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]benzoic acid?
4-[[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]benzoic acid has a molecular weight of 361.45 g/mol, XLogP of 4.15, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 56741084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).