tert-butyl 4-[3-[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]amino]propyl]piperazine-1-carboxylate

C19H32ClN5O3 — CID 55960777

IUPACtert-butyl 4-[3-[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]amino]propyl]piperazine-1-carboxylate
SMILESCc1nn(CC(=O)NCCCN2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1Cl
InChIInChI=1S/C19H32ClN5O3/c1-14-17(20)15(2)25(22-14)13-16(26)21-7-6-8-23-9-11-24(12-10-23)18(27)28-19(3,4)5/h6-13H2,1-5H3,(H,21,26)
InChIKeyOSQHCSAUXYJPEN-UHFFFAOYSA-N
MW413.95 g/mol
LogP2.21
Rot. Bonds6

About tert-butyl 4-[3-[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]amino]propyl]piperazine-1-carboxylate

tert-butyl 4-[3-[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]amino]propyl]piperazine-1-carboxylate (PubChem CID 55960777) has the molecular formula C19H32ClN5O3 and a molecular weight of 413.95 g/mol. Its IUPAC name is tert-butyl 4-[3-[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]amino]propyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]amino]propyl]piperazine-1-carboxylate
PubChem CID55960777
Molecular FormulaC19H32ClN5O3
Molecular Weight413.95 g/mol
Exact Mass413.22
IUPAC Nametert-butyl 4-[3-[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]amino]propyl]piperazine-1-carboxylate
SMILESCc1nn(CC(=O)NCCCN2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1Cl
InChIInChI=1S/C19H32ClN5O3/c1-14-17(20)15(2)25(22-14)13-16(26)21-7-6-8-23-9-11-24(12-10-23)18(27)28-19(3,4)5/h6-13H2,1-5H3,(H,21,26)
InChIKeyOSQHCSAUXYJPEN-UHFFFAOYSA-N
XLogP2.21
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.95
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]amino]propyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]amino]propyl]piperazine-1-carboxylate (CID 55960777) is tert-butyl 4-[3-[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]amino]propyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]amino]propyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]amino]propyl]piperazine-1-carboxylate is Cc1nn(CC(=O)NCCCN2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1Cl.
What is the InChIKey of tert-butyl 4-[3-[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]amino]propyl]piperazine-1-carboxylate?
The InChIKey is OSQHCSAUXYJPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32ClN5O3/c1-14-17(20)15(2)25(22-14)13-16(26)21-7-6-8-23-9-11-24(12-10-23)18(27)28-19(3,4)5/h6-13H2,1-5H3,(H,21,26).
What are the key properties of tert-butyl 4-[3-[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]amino]propyl]piperazine-1-carboxylate?
tert-butyl 4-[3-[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]amino]propyl]piperazine-1-carboxylate has a molecular weight of 413.95 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]amino]propyl]piperazine-1-carboxylate is sourced from PubChem (CID 55960777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).