methyl 3-[5-[(3R)-1-(2-phenylmethoxyethyl)piperidin-3-yl]-1H-pyrazol-4-yl]benzoate

C25H29N3O3 — CID 95821041

IUPACmethyl 3-[5-[(3R)-1-(2-phenylmethoxyethyl)piperidin-3-yl]-1H-pyrazol-4-yl]benzoate
SMILESCOC(=O)c1cccc(-c2cn[nH]c2[C@@H]2CCCN(CCOCc3ccccc3)C2)c1
InChIInChI=1S/C25H29N3O3/c1-30-25(29)21-10-5-9-20(15-21)23-16-26-27-24(23)22-11-6-12-28(17-22)13-14-31-18-19-7-3-2-4-8-19/h2-5,7-10,15-16,22H,6,11-14,17-18H2,1H3,(H,26,27)/t22-/m1/s1
InChIKeyNHPLOKCUFINGOF-JOCHJYFZSA-N
MW419.53 g/mol
LogP4.26
Rot. Bonds8

About methyl 3-[5-[(3R)-1-(2-phenylmethoxyethyl)piperidin-3-yl]-1H-pyrazol-4-yl]benzoate

methyl 3-[5-[(3R)-1-(2-phenylmethoxyethyl)piperidin-3-yl]-1H-pyrazol-4-yl]benzoate (PubChem CID 95821041) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is methyl 3-[5-[(3R)-1-(2-phenylmethoxyethyl)piperidin-3-yl]-1H-pyrazol-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[5-[(3R)-1-(2-phenylmethoxyethyl)piperidin-3-yl]-1H-pyrazol-4-yl]benzoate
PubChem CID95821041
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Namemethyl 3-[5-[(3R)-1-(2-phenylmethoxyethyl)piperidin-3-yl]-1H-pyrazol-4-yl]benzoate
SMILESCOC(=O)c1cccc(-c2cn[nH]c2[C@@H]2CCCN(CCOCc3ccccc3)C2)c1
InChIInChI=1S/C25H29N3O3/c1-30-25(29)21-10-5-9-20(15-21)23-16-26-27-24(23)22-11-6-12-28(17-22)13-14-31-18-19-7-3-2-4-8-19/h2-5,7-10,15-16,22H,6,11-14,17-18H2,1H3,(H,26,27)/t22-/m1/s1
InChIKeyNHPLOKCUFINGOF-JOCHJYFZSA-N
XLogP4.26
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-[5-[(3R)-1-(2-phenylmethoxyethyl)piperidin-3-yl]-1H-pyrazol-4-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[5-[(3S)-1-(2-phenylmethoxyethyl)piperidin-3-yl]-1H-pyrazol-4-yl]benzoic acid
CID 95821039
3-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(2-phenylmethoxyethyl)piperidine
CID 110089792
4-[5-[(3S)-1-(2-phenylmethoxyethyl)pyrrolidin-3-yl]-1H-pyrazol-4-yl]pyridin-2-amine
CID 95830944
3-[2-amino-4-[(3R)-1-(2-phenylmethoxyethyl)piperidin-3-yl]pyrimidin-5-yl]benzamide
CID 95816721
3-[2-amino-4-[1-(2-phenylmethoxyethyl)piperidin-3-yl]pyrimidin-5-yl]benzamide
CID 110254010
(3R)-1-(2,2-dimethylpropyl)-3-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidine
CID 42276653
methyl 3-(2-piperazin-1-ylethoxymethyl)benzoate
CID 82353020
(3S)-1-(2,2-dimethylpropyl)-3-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidine
CID 26346642
(2-methoxypyrimidin-5-yl)-[(3S)-3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 95226344
2-amino-2-methyl-1-[3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
CID 56744023
3-hydroxy-1-[3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
CID 56747337
(3R)-3-[4-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-[(3-methoxyphenyl)methyl]piperidine
CID 42479446

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-[(3R)-1-(2-phenylmethoxyethyl)piperidin-3-yl]-1H-pyrazol-4-yl]benzoate?
The IUPAC name of methyl 3-[5-[(3R)-1-(2-phenylmethoxyethyl)piperidin-3-yl]-1H-pyrazol-4-yl]benzoate (CID 95821041) is methyl 3-[5-[(3R)-1-(2-phenylmethoxyethyl)piperidin-3-yl]-1H-pyrazol-4-yl]benzoate.
What is the SMILES notation for methyl 3-[5-[(3R)-1-(2-phenylmethoxyethyl)piperidin-3-yl]-1H-pyrazol-4-yl]benzoate?
The canonical SMILES for methyl 3-[5-[(3R)-1-(2-phenylmethoxyethyl)piperidin-3-yl]-1H-pyrazol-4-yl]benzoate is COC(=O)c1cccc(-c2cn[nH]c2[C@@H]2CCCN(CCOCc3ccccc3)C2)c1.
What is the InChIKey of methyl 3-[5-[(3R)-1-(2-phenylmethoxyethyl)piperidin-3-yl]-1H-pyrazol-4-yl]benzoate?
The InChIKey is NHPLOKCUFINGOF-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-30-25(29)21-10-5-9-20(15-21)23-16-26-27-24(23)22-11-6-12-28(17-22)13-14-31-18-19-7-3-2-4-8-19/h2-5,7-10,15-16,22H,6,11-14,17-18H2,1H3,(H,26,27)/t22-/m1/s1.
What are the key properties of methyl 3-[5-[(3R)-1-(2-phenylmethoxyethyl)piperidin-3-yl]-1H-pyrazol-4-yl]benzoate?
methyl 3-[5-[(3R)-1-(2-phenylmethoxyethyl)piperidin-3-yl]-1H-pyrazol-4-yl]benzoate has a molecular weight of 419.53 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-[(3R)-1-(2-phenylmethoxyethyl)piperidin-3-yl]-1H-pyrazol-4-yl]benzoate is sourced from PubChem (CID 95821041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).