methyl 4-[[4-[5-(cyclopropanecarbonylamino)pyrazol-1-yl]piperidin-1-yl]methyl]benzoate

C21H26N4O3 — CID 24817369

IUPACmethyl 4-[[4-[5-(cyclopropanecarbonylamino)pyrazol-1-yl]piperidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCC(n3nccc3NC(=O)C3CC3)CC2)cc1
InChIInChI=1S/C21H26N4O3/c1-28-21(27)17-4-2-15(3-5-17)14-24-12-9-18(10-13-24)25-19(8-11-22-25)23-20(26)16-6-7-16/h2-5,8,11,16,18H,6-7,9-10,12-14H2,1H3,(H,23,26)
InChIKeyUELYSIMEPDTBQO-UHFFFAOYSA-N
MW382.46 g/mol
LogP2.86
Rot. Bonds6

About methyl 4-[[4-[5-(cyclopropanecarbonylamino)pyrazol-1-yl]piperidin-1-yl]methyl]benzoate

methyl 4-[[4-[5-(cyclopropanecarbonylamino)pyrazol-1-yl]piperidin-1-yl]methyl]benzoate (PubChem CID 24817369) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is methyl 4-[[4-[5-(cyclopropanecarbonylamino)pyrazol-1-yl]piperidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[5-(cyclopropanecarbonylamino)pyrazol-1-yl]piperidin-1-yl]methyl]benzoate
PubChem CID24817369
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Namemethyl 4-[[4-[5-(cyclopropanecarbonylamino)pyrazol-1-yl]piperidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCC(n3nccc3NC(=O)C3CC3)CC2)cc1
InChIInChI=1S/C21H26N4O3/c1-28-21(27)17-4-2-15(3-5-17)14-24-12-9-18(10-13-24)25-19(8-11-22-25)23-20(26)16-6-7-16/h2-5,8,11,16,18H,6-7,9-10,12-14H2,1H3,(H,23,26)
InChIKeyUELYSIMEPDTBQO-UHFFFAOYSA-N
XLogP2.86
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[5-(cyclopropanecarbonylamino)pyrazol-1-yl]piperidin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[4-[5-(cyclopropanecarbonylamino)pyrazol-1-yl]piperidin-1-yl]methyl]benzoate (CID 24817369) is methyl 4-[[4-[5-(cyclopropanecarbonylamino)pyrazol-1-yl]piperidin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-[5-(cyclopropanecarbonylamino)pyrazol-1-yl]piperidin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-[5-(cyclopropanecarbonylamino)pyrazol-1-yl]piperidin-1-yl]methyl]benzoate is COC(=O)c1ccc(CN2CCC(n3nccc3NC(=O)C3CC3)CC2)cc1.
What is the InChIKey of methyl 4-[[4-[5-(cyclopropanecarbonylamino)pyrazol-1-yl]piperidin-1-yl]methyl]benzoate?
The InChIKey is UELYSIMEPDTBQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-28-21(27)17-4-2-15(3-5-17)14-24-12-9-18(10-13-24)25-19(8-11-22-25)23-20(26)16-6-7-16/h2-5,8,11,16,18H,6-7,9-10,12-14H2,1H3,(H,23,26).
What are the key properties of methyl 4-[[4-[5-(cyclopropanecarbonylamino)pyrazol-1-yl]piperidin-1-yl]methyl]benzoate?
methyl 4-[[4-[5-(cyclopropanecarbonylamino)pyrazol-1-yl]piperidin-1-yl]methyl]benzoate has a molecular weight of 382.46 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[5-(cyclopropanecarbonylamino)pyrazol-1-yl]piperidin-1-yl]methyl]benzoate is sourced from PubChem (CID 24817369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).