methyl 4-[[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methyl]benzoate

C18H23N3O2 — CID 90495331

IUPACmethyl 4-[[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCC(Cn3cccn3)CC2)cc1
InChIInChI=1S/C18H23N3O2/c1-23-18(22)17-5-3-15(4-6-17)13-20-11-7-16(8-12-20)14-21-10-2-9-19-21/h2-6,9-10,16H,7-8,11-14H2,1H3
InChIKeyZNRYHULKRZWVOD-UHFFFAOYSA-N
MW313.40 g/mol
LogP2.58
Rot. Bonds5

About methyl 4-[[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methyl]benzoate

methyl 4-[[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methyl]benzoate (PubChem CID 90495331) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is methyl 4-[[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methyl]benzoate
PubChem CID90495331
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Namemethyl 4-[[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCC(Cn3cccn3)CC2)cc1
InChIInChI=1S/C18H23N3O2/c1-23-18(22)17-5-3-15(4-6-17)13-20-11-7-16(8-12-20)14-21-10-2-9-19-21/h2-6,9-10,16H,7-8,11-14H2,1H3
InChIKeyZNRYHULKRZWVOD-UHFFFAOYSA-N
XLogP2.58
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methyl]benzoate with MolForge

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Related Compounds

1-[(4-bromophenyl)methyl]-4-(pyrazol-1-ylmethyl)piperidine
CID 90495314
methyl 4-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]methyl]benzoate
CID 71781227
methyl 4-[[4-(benzimidazol-1-ylmethyl)piperidin-1-yl]methyl]benzoate;oxalic acid
CID 71780888
methyl 4-(azocan-1-ylmethyl)benzoate
CID 28829596
methyl 4-[(4-cyclopropylpiperazin-1-yl)methyl]benzoate
CID 61441365
1-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-(pyrazol-1-ylmethyl)piperidine
CID 77083125
ethyl 2-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]acetate
CID 90495334
(4-methylphenyl)-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone
CID 90494869
methyl 4-[[4-(cyclopropylmethyl)-3,3-dimethylpiperazin-1-yl]methyl]benzoate
CID 135181800
ethyl 1-[(1-benzylpiperidin-4-yl)methyl]pyrazole-4-carboxylate
CID 66570485
methyl 4-[3-[(1-benzylpiperidin-4-yl)methylamino]-3-hydroxypropyl]benzoate
CID 162356120
methyl 4-[[2-oxo-2-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methylamino]acetyl]amino]benzoate
CID 16887131

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methyl]benzoate (CID 90495331) is methyl 4-[[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methyl]benzoate is COC(=O)c1ccc(CN2CCC(Cn3cccn3)CC2)cc1.
What is the InChIKey of methyl 4-[[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methyl]benzoate?
The InChIKey is ZNRYHULKRZWVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-23-18(22)17-5-3-15(4-6-17)13-20-11-7-16(8-12-20)14-21-10-2-9-19-21/h2-6,9-10,16H,7-8,11-14H2,1H3.
What are the key properties of methyl 4-[[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methyl]benzoate?
methyl 4-[[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methyl]benzoate has a molecular weight of 313.40 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methyl]benzoate is sourced from PubChem (CID 90495331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).