methyl 4-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]methyl]benzoate

C20H27N3O2 — CID 71781227

IUPACmethyl 4-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCC(Cn3nc(C)cc3C)CC2)cc1
InChIInChI=1S/C20H27N3O2/c1-15-12-16(2)23(21-15)14-18-8-10-22(11-9-18)13-17-4-6-19(7-5-17)20(24)25-3/h4-7,12,18H,8-11,13-14H2,1-3H3
InChIKeyLGZQGWJCYWWVJB-UHFFFAOYSA-N
MW341.46 g/mol
LogP3.20
Rot. Bonds5

About methyl 4-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]methyl]benzoate

methyl 4-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]methyl]benzoate (PubChem CID 71781227) has the molecular formula C20H27N3O2 and a molecular weight of 341.46 g/mol. Its IUPAC name is methyl 4-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]methyl]benzoate
PubChem CID71781227
Molecular FormulaC20H27N3O2
Molecular Weight341.46 g/mol
Exact Mass341.21
IUPAC Namemethyl 4-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCC(Cn3nc(C)cc3C)CC2)cc1
InChIInChI=1S/C20H27N3O2/c1-15-12-16(2)23(21-15)14-18-8-10-22(11-9-18)13-17-4-6-19(7-5-17)20(24)25-3/h4-7,12,18H,8-11,13-14H2,1-3H3
InChIKeyLGZQGWJCYWWVJB-UHFFFAOYSA-N
XLogP3.20
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]methyl]benzoate with MolForge

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Related Compounds

methyl 4-[[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methyl]benzoate
CID 90495331
methyl 4-[[4-(benzimidazol-1-ylmethyl)piperidin-1-yl]methyl]benzoate;oxalic acid
CID 71780888
N-cyclopropyl-2-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]acetamide
CID 90495505
N-(3,4-dimethoxyphenyl)-2-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]acetamide
CID 90495459
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[2-(4-methoxyphenyl)ethyl]piperidine-1-carboxamide
CID 90495552
methyl 4-(azocan-1-ylmethyl)benzoate
CID 28829596
methyl 4-[(4-cyclopropylpiperazin-1-yl)methyl]benzoate
CID 61441365
methyl 1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidine-1-carbonyl]cyclopropane-1-carboxylate
CID 91660767
2-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-N-prop-2-enylacetamide
CID 90495494
ethyl 2-[[2-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]acetyl]amino]benzoate
CID 90495468
ethyl 2-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-2-oxoacetate
CID 52906720
methyl 4-[[4-(cyclopropylmethyl)-3,3-dimethylpiperazin-1-yl]methyl]benzoate
CID 135181800

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]methyl]benzoate (CID 71781227) is methyl 4-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]methyl]benzoate is COC(=O)c1ccc(CN2CCC(Cn3nc(C)cc3C)CC2)cc1.
What is the InChIKey of methyl 4-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]methyl]benzoate?
The InChIKey is LGZQGWJCYWWVJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-15-12-16(2)23(21-15)14-18-8-10-22(11-9-18)13-17-4-6-19(7-5-17)20(24)25-3/h4-7,12,18H,8-11,13-14H2,1-3H3.
What are the key properties of methyl 4-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]methyl]benzoate?
methyl 4-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]methyl]benzoate has a molecular weight of 341.46 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]methyl]benzoate is sourced from PubChem (CID 71781227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).