benzyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrazol-5-yl]piperidine-1-carboxylate

C21H28N4O4 — CID 118020266

IUPACbenzyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrazol-5-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)Nc1cc(C2CCN(C(=O)OCc3ccccc3)CC2)[nH]n1
InChIInChI=1S/C21H28N4O4/c1-21(2,3)29-19(26)22-18-13-17(23-24-18)16-9-11-25(12-10-16)20(27)28-14-15-7-5-4-6-8-15/h4-8,13,16H,9-12,14H2,1-3H3,(H2,22,23,24,26)
InChIKeyQCXJDMBWYKMJPI-UHFFFAOYSA-N
MW400.48 g/mol
LogP4.27
Rot. Bonds4

About benzyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrazol-5-yl]piperidine-1-carboxylate

benzyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrazol-5-yl]piperidine-1-carboxylate (PubChem CID 118020266) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is benzyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrazol-5-yl]piperidine-1-carboxylate
PubChem CID118020266
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC Namebenzyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrazol-5-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)Nc1cc(C2CCN(C(=O)OCc3ccccc3)CC2)[nH]n1
InChIInChI=1S/C21H28N4O4/c1-21(2,3)29-19(26)22-18-13-17(23-24-18)16-9-11-25(12-10-16)20(27)28-14-15-7-5-4-6-8-15/h4-8,13,16H,9-12,14H2,1-3H3,(H2,22,23,24,26)
InChIKeyQCXJDMBWYKMJPI-UHFFFAOYSA-N
XLogP4.27
TPSA96.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrazol-5-yl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrazol-5-yl]piperidine-1-carboxylate (CID 118020266) is benzyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrazol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrazol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrazol-5-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)Nc1cc(C2CCN(C(=O)OCc3ccccc3)CC2)[nH]n1.
What is the InChIKey of benzyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrazol-5-yl]piperidine-1-carboxylate?
The InChIKey is QCXJDMBWYKMJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-21(2,3)29-19(26)22-18-13-17(23-24-18)16-9-11-25(12-10-16)20(27)28-14-15-7-5-4-6-8-15/h4-8,13,16H,9-12,14H2,1-3H3,(H2,22,23,24,26).
What are the key properties of benzyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrazol-5-yl]piperidine-1-carboxylate?
benzyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrazol-5-yl]piperidine-1-carboxylate has a molecular weight of 400.48 g/mol, XLogP of 4.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 118020266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).