4-[5-[(3S)-1-(2-phenylmethoxyethyl)piperidin-3-yl]-1H-pyrazol-4-yl]benzoic acid

C24H27N3O3 — CID 95821039

IUPAC4-[5-[(3S)-1-(2-phenylmethoxyethyl)piperidin-3-yl]-1H-pyrazol-4-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2cn[nH]c2[C@H]2CCCN(CCOCc3ccccc3)C2)cc1
InChIInChI=1S/C24H27N3O3/c28-24(29)20-10-8-19(9-11-20)22-15-25-26-23(22)21-7-4-12-27(16-21)13-14-30-17-18-5-2-1-3-6-18/h1-3,5-6,8-11,15,21H,4,7,12-14,16-17H2,(H,25,26)(H,28,29)/t21-/m0/s1
InChIKeyAJLQQRRXEITPPZ-NRFANRHFSA-N
MW405.50 g/mol
LogP4.17
Rot. Bonds8

About 4-[5-[(3S)-1-(2-phenylmethoxyethyl)piperidin-3-yl]-1H-pyrazol-4-yl]benzoic acid

4-[5-[(3S)-1-(2-phenylmethoxyethyl)piperidin-3-yl]-1H-pyrazol-4-yl]benzoic acid (PubChem CID 95821039) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is 4-[5-[(3S)-1-(2-phenylmethoxyethyl)piperidin-3-yl]-1H-pyrazol-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[(3S)-1-(2-phenylmethoxyethyl)piperidin-3-yl]-1H-pyrazol-4-yl]benzoic acid
PubChem CID95821039
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name4-[5-[(3S)-1-(2-phenylmethoxyethyl)piperidin-3-yl]-1H-pyrazol-4-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2cn[nH]c2[C@H]2CCCN(CCOCc3ccccc3)C2)cc1
InChIInChI=1S/C24H27N3O3/c28-24(29)20-10-8-19(9-11-20)22-15-25-26-23(22)21-7-4-12-27(16-21)13-14-30-17-18-5-2-1-3-6-18/h1-3,5-6,8-11,15,21H,4,7,12-14,16-17H2,(H,25,26)(H,28,29)/t21-/m0/s1
InChIKeyAJLQQRRXEITPPZ-NRFANRHFSA-N
XLogP4.17
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(2-phenylmethoxyethyl)piperidine
CID 110089792
methyl 3-[5-[(3R)-1-(2-phenylmethoxyethyl)piperidin-3-yl]-1H-pyrazol-4-yl]benzoate
CID 95821041
4-[5-[(3S)-1-(2-phenylmethoxyethyl)pyrrolidin-3-yl]-1H-pyrazol-4-yl]pyridin-2-amine
CID 95830944
1-[(3R)-3-[4-(2-amino-4-pyridinyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-phenylmethoxyethanone
CID 95816762
4-[[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]benzoic acid
CID 56741084
3-hydroxy-1-[3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
CID 56747337
tert-butyl (3R)-3-[4-[4-(piperidin-1-ylmethyl)phenyl]-1H-pyrazol-5-yl]piperidine-1-carboxylate
CID 125002381
2-amino-2-methyl-1-[3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
CID 56744023
4-[[(3S)-3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid
CID 95220798
3-(4-phenyl-1H-pyrazol-5-yl)-1-(1H-pyrazol-5-ylmethyl)piperidine
CID 45248311
3-[2-amino-4-[1-(2-phenylmethoxyethyl)piperidin-3-yl]pyrimidin-5-yl]benzamide
CID 110254010
3-[2-amino-4-[(3R)-1-(2-phenylmethoxyethyl)piperidin-3-yl]pyrimidin-5-yl]benzamide
CID 95816721

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(3S)-1-(2-phenylmethoxyethyl)piperidin-3-yl]-1H-pyrazol-4-yl]benzoic acid?
The IUPAC name of 4-[5-[(3S)-1-(2-phenylmethoxyethyl)piperidin-3-yl]-1H-pyrazol-4-yl]benzoic acid (CID 95821039) is 4-[5-[(3S)-1-(2-phenylmethoxyethyl)piperidin-3-yl]-1H-pyrazol-4-yl]benzoic acid.
What is the SMILES notation for 4-[5-[(3S)-1-(2-phenylmethoxyethyl)piperidin-3-yl]-1H-pyrazol-4-yl]benzoic acid?
The canonical SMILES for 4-[5-[(3S)-1-(2-phenylmethoxyethyl)piperidin-3-yl]-1H-pyrazol-4-yl]benzoic acid is O=C(O)c1ccc(-c2cn[nH]c2[C@H]2CCCN(CCOCc3ccccc3)C2)cc1.
What is the InChIKey of 4-[5-[(3S)-1-(2-phenylmethoxyethyl)piperidin-3-yl]-1H-pyrazol-4-yl]benzoic acid?
The InChIKey is AJLQQRRXEITPPZ-NRFANRHFSA-N. The full InChI is InChI=1S/C24H27N3O3/c28-24(29)20-10-8-19(9-11-20)22-15-25-26-23(22)21-7-4-12-27(16-21)13-14-30-17-18-5-2-1-3-6-18/h1-3,5-6,8-11,15,21H,4,7,12-14,16-17H2,(H,25,26)(H,28,29)/t21-/m0/s1.
What are the key properties of 4-[5-[(3S)-1-(2-phenylmethoxyethyl)piperidin-3-yl]-1H-pyrazol-4-yl]benzoic acid?
4-[5-[(3S)-1-(2-phenylmethoxyethyl)piperidin-3-yl]-1H-pyrazol-4-yl]benzoic acid has a molecular weight of 405.50 g/mol, XLogP of 4.17, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(3S)-1-(2-phenylmethoxyethyl)piperidin-3-yl]-1H-pyrazol-4-yl]benzoic acid is sourced from PubChem (CID 95821039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).