cyclohepta-1,3,6-trien-1-yl 2-[(1-phenyl-3-propan-2-ylpyrazol-5-yl)amino]acetate

C21H23N3O2 — CID 143215941

IUPACcyclohepta-1,3,6-trien-1-yl 2-[(1-phenyl-3-propan-2-ylpyrazol-5-yl)amino]acetate
SMILESCC(C)c1cc(NCC(=O)OC2=CC=CCC=C2)n(-c2ccccc2)n1
InChIInChI=1S/C21H23N3O2/c1-16(2)19-14-20(24(23-19)17-10-6-5-7-11-17)22-15-21(25)26-18-12-8-3-4-9-13-18/h3,5-14,16,22H,4,15H2,1-2H3
InChIKeyOYPQYAJARGTAAA-UHFFFAOYSA-N
MW349.43 g/mol
LogP4.35
Rot. Bonds6

About cyclohepta-1,3,6-trien-1-yl 2-[(1-phenyl-3-propan-2-ylpyrazol-5-yl)amino]acetate

cyclohepta-1,3,6-trien-1-yl 2-[(1-phenyl-3-propan-2-ylpyrazol-5-yl)amino]acetate (PubChem CID 143215941) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is cyclohepta-1,3,6-trien-1-yl 2-[(1-phenyl-3-propan-2-ylpyrazol-5-yl)amino]acetate.

Molecular Properties

Compound Namecyclohepta-1,3,6-trien-1-yl 2-[(1-phenyl-3-propan-2-ylpyrazol-5-yl)amino]acetate
PubChem CID143215941
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Namecyclohepta-1,3,6-trien-1-yl 2-[(1-phenyl-3-propan-2-ylpyrazol-5-yl)amino]acetate
SMILESCC(C)c1cc(NCC(=O)OC2=CC=CCC=C2)n(-c2ccccc2)n1
InChIInChI=1S/C21H23N3O2/c1-16(2)19-14-20(24(23-19)17-10-6-5-7-11-17)22-15-21(25)26-18-12-8-3-4-9-13-18/h3,5-14,16,22H,4,15H2,1-2H3
InChIKeyOYPQYAJARGTAAA-UHFFFAOYSA-N
XLogP4.35
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cyclohepta-1,3,6-trien-1-yl 2-[(1-phenyl-3-propan-2-ylpyrazol-5-yl)amino]acetate?
The IUPAC name of cyclohepta-1,3,6-trien-1-yl 2-[(1-phenyl-3-propan-2-ylpyrazol-5-yl)amino]acetate (CID 143215941) is cyclohepta-1,3,6-trien-1-yl 2-[(1-phenyl-3-propan-2-ylpyrazol-5-yl)amino]acetate.
What is the SMILES notation for cyclohepta-1,3,6-trien-1-yl 2-[(1-phenyl-3-propan-2-ylpyrazol-5-yl)amino]acetate?
The canonical SMILES for cyclohepta-1,3,6-trien-1-yl 2-[(1-phenyl-3-propan-2-ylpyrazol-5-yl)amino]acetate is CC(C)c1cc(NCC(=O)OC2=CC=CCC=C2)n(-c2ccccc2)n1.
What is the InChIKey of cyclohepta-1,3,6-trien-1-yl 2-[(1-phenyl-3-propan-2-ylpyrazol-5-yl)amino]acetate?
The InChIKey is OYPQYAJARGTAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-16(2)19-14-20(24(23-19)17-10-6-5-7-11-17)22-15-21(25)26-18-12-8-3-4-9-13-18/h3,5-14,16,22H,4,15H2,1-2H3.
What are the key properties of cyclohepta-1,3,6-trien-1-yl 2-[(1-phenyl-3-propan-2-ylpyrazol-5-yl)amino]acetate?
cyclohepta-1,3,6-trien-1-yl 2-[(1-phenyl-3-propan-2-ylpyrazol-5-yl)amino]acetate has a molecular weight of 349.43 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohepta-1,3,6-trien-1-yl 2-[(1-phenyl-3-propan-2-ylpyrazol-5-yl)amino]acetate is sourced from PubChem (CID 143215941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).