(3-ethyloxetan-3-yl)methyl N-[(3S)-1,2-dioxo-1-[(5-phenyl-1H-pyrazol-3-yl)amino]heptan-3-yl]carbamate

C23H30N4O5 — CID 11408098

IUPAC(3-ethyloxetan-3-yl)methyl N-[(3S)-1,2-dioxo-1-[(5-phenyl-1H-pyrazol-3-yl)amino]heptan-3-yl]carbamate
SMILESCCCC[C@H](NC(=O)OCC1(CC)COC1)C(=O)C(=O)Nc1cc(-c2ccccc2)[nH]n1
InChIInChI=1S/C23H30N4O5/c1-3-5-11-17(24-22(30)32-15-23(4-2)13-31-14-23)20(28)21(29)25-19-12-18(26-27-19)16-9-7-6-8-10-16/h6-10,12,17H,3-5,11,13-15H2,1-2H3,(H,24,30)(H2,25,26,27,29)/t17-/m0/s1
InChIKeyFFMSYJSOUSGUGH-KRWDZBQOSA-N
MW442.52 g/mol
LogP3.30
Rot. Bonds11

About (3-ethyloxetan-3-yl)methyl N-[(3S)-1,2-dioxo-1-[(5-phenyl-1H-pyrazol-3-yl)amino]heptan-3-yl]carbamate

(3-ethyloxetan-3-yl)methyl N-[(3S)-1,2-dioxo-1-[(5-phenyl-1H-pyrazol-3-yl)amino]heptan-3-yl]carbamate (PubChem CID 11408098) has the molecular formula C23H30N4O5 and a molecular weight of 442.52 g/mol. Its IUPAC name is (3-ethyloxetan-3-yl)methyl N-[(3S)-1,2-dioxo-1-[(5-phenyl-1H-pyrazol-3-yl)amino]heptan-3-yl]carbamate.

Molecular Properties

Compound Name(3-ethyloxetan-3-yl)methyl N-[(3S)-1,2-dioxo-1-[(5-phenyl-1H-pyrazol-3-yl)amino]heptan-3-yl]carbamate
PubChem CID11408098
Molecular FormulaC23H30N4O5
Molecular Weight442.52 g/mol
Exact Mass442.22
IUPAC Name(3-ethyloxetan-3-yl)methyl N-[(3S)-1,2-dioxo-1-[(5-phenyl-1H-pyrazol-3-yl)amino]heptan-3-yl]carbamate
SMILESCCCC[C@H](NC(=O)OCC1(CC)COC1)C(=O)C(=O)Nc1cc(-c2ccccc2)[nH]n1
InChIInChI=1S/C23H30N4O5/c1-3-5-11-17(24-22(30)32-15-23(4-2)13-31-14-23)20(28)21(29)25-19-12-18(26-27-19)16-9-7-6-8-10-16/h6-10,12,17H,3-5,11,13-15H2,1-2H3,(H,24,30)(H2,25,26,27,29)/t17-/m0/s1
InChIKeyFFMSYJSOUSGUGH-KRWDZBQOSA-N
XLogP3.30
TPSA122.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-ethyloxetan-3-yl)methyl N-[(3S)-1,2-dioxo-1-[(5-phenyl-1H-pyrazol-3-yl)amino]heptan-3-yl]carbamate?
The IUPAC name of (3-ethyloxetan-3-yl)methyl N-[(3S)-1,2-dioxo-1-[(5-phenyl-1H-pyrazol-3-yl)amino]heptan-3-yl]carbamate (CID 11408098) is (3-ethyloxetan-3-yl)methyl N-[(3S)-1,2-dioxo-1-[(5-phenyl-1H-pyrazol-3-yl)amino]heptan-3-yl]carbamate.
What is the SMILES notation for (3-ethyloxetan-3-yl)methyl N-[(3S)-1,2-dioxo-1-[(5-phenyl-1H-pyrazol-3-yl)amino]heptan-3-yl]carbamate?
The canonical SMILES for (3-ethyloxetan-3-yl)methyl N-[(3S)-1,2-dioxo-1-[(5-phenyl-1H-pyrazol-3-yl)amino]heptan-3-yl]carbamate is CCCC[C@H](NC(=O)OCC1(CC)COC1)C(=O)C(=O)Nc1cc(-c2ccccc2)[nH]n1.
What is the InChIKey of (3-ethyloxetan-3-yl)methyl N-[(3S)-1,2-dioxo-1-[(5-phenyl-1H-pyrazol-3-yl)amino]heptan-3-yl]carbamate?
The InChIKey is FFMSYJSOUSGUGH-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H30N4O5/c1-3-5-11-17(24-22(30)32-15-23(4-2)13-31-14-23)20(28)21(29)25-19-12-18(26-27-19)16-9-7-6-8-10-16/h6-10,12,17H,3-5,11,13-15H2,1-2H3,(H,24,30)(H2,25,26,27,29)/t17-/m0/s1.
What are the key properties of (3-ethyloxetan-3-yl)methyl N-[(3S)-1,2-dioxo-1-[(5-phenyl-1H-pyrazol-3-yl)amino]heptan-3-yl]carbamate?
(3-ethyloxetan-3-yl)methyl N-[(3S)-1,2-dioxo-1-[(5-phenyl-1H-pyrazol-3-yl)amino]heptan-3-yl]carbamate has a molecular weight of 442.52 g/mol, XLogP of 3.30, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyloxetan-3-yl)methyl N-[(3S)-1,2-dioxo-1-[(5-phenyl-1H-pyrazol-3-yl)amino]heptan-3-yl]carbamate is sourced from PubChem (CID 11408098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).