methyl 4-[[3-[[4-(1H-pyrazol-5-yl)phenyl]carbamoyl]piperidin-1-yl]methyl]benzoate

C24H26N4O3 — CID 24793957

IUPACmethyl 4-[[3-[[4-(1H-pyrazol-5-yl)phenyl]carbamoyl]piperidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCCC(C(=O)Nc3ccc(-c4ccn[nH]4)cc3)C2)cc1
InChIInChI=1S/C24H26N4O3/c1-31-24(30)19-6-4-17(5-7-19)15-28-14-2-3-20(16-28)23(29)26-21-10-8-18(9-11-21)22-12-13-25-27-22/h4-13,20H,2-3,14-16H2,1H3,(H,25,27)(H,26,29)
InChIKeyUQELNZLKSSJIQV-UHFFFAOYSA-N
MW418.50 g/mol
LogP3.71
Rot. Bonds6

About methyl 4-[[3-[[4-(1H-pyrazol-5-yl)phenyl]carbamoyl]piperidin-1-yl]methyl]benzoate

methyl 4-[[3-[[4-(1H-pyrazol-5-yl)phenyl]carbamoyl]piperidin-1-yl]methyl]benzoate (PubChem CID 24793957) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is methyl 4-[[3-[[4-(1H-pyrazol-5-yl)phenyl]carbamoyl]piperidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-[[4-(1H-pyrazol-5-yl)phenyl]carbamoyl]piperidin-1-yl]methyl]benzoate
PubChem CID24793957
Molecular FormulaC24H26N4O3
Molecular Weight418.50 g/mol
Exact Mass418.20
IUPAC Namemethyl 4-[[3-[[4-(1H-pyrazol-5-yl)phenyl]carbamoyl]piperidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCCC(C(=O)Nc3ccc(-c4ccn[nH]4)cc3)C2)cc1
InChIInChI=1S/C24H26N4O3/c1-31-24(30)19-6-4-17(5-7-19)15-28-14-2-3-20(16-28)23(29)26-21-10-8-18(9-11-21)22-12-13-25-27-22/h4-13,20H,2-3,14-16H2,1H3,(H,25,27)(H,26,29)
InChIKeyUQELNZLKSSJIQV-UHFFFAOYSA-N
XLogP3.71
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-[[4-(1H-pyrazol-5-yl)phenyl]carbamoyl]piperidin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[3-[[4-(1H-pyrazol-5-yl)phenyl]carbamoyl]piperidin-1-yl]methyl]benzoate (CID 24793957) is methyl 4-[[3-[[4-(1H-pyrazol-5-yl)phenyl]carbamoyl]piperidin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[3-[[4-(1H-pyrazol-5-yl)phenyl]carbamoyl]piperidin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[3-[[4-(1H-pyrazol-5-yl)phenyl]carbamoyl]piperidin-1-yl]methyl]benzoate is COC(=O)c1ccc(CN2CCCC(C(=O)Nc3ccc(-c4ccn[nH]4)cc3)C2)cc1.
What is the InChIKey of methyl 4-[[3-[[4-(1H-pyrazol-5-yl)phenyl]carbamoyl]piperidin-1-yl]methyl]benzoate?
The InChIKey is UQELNZLKSSJIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3/c1-31-24(30)19-6-4-17(5-7-19)15-28-14-2-3-20(16-28)23(29)26-21-10-8-18(9-11-21)22-12-13-25-27-22/h4-13,20H,2-3,14-16H2,1H3,(H,25,27)(H,26,29).
What are the key properties of methyl 4-[[3-[[4-(1H-pyrazol-5-yl)phenyl]carbamoyl]piperidin-1-yl]methyl]benzoate?
methyl 4-[[3-[[4-(1H-pyrazol-5-yl)phenyl]carbamoyl]piperidin-1-yl]methyl]benzoate has a molecular weight of 418.50 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-[[4-(1H-pyrazol-5-yl)phenyl]carbamoyl]piperidin-1-yl]methyl]benzoate is sourced from PubChem (CID 24793957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).