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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Related Compounds

3-[methyl-[(1-phenyl-3-propan-2-ylpyrazol-5-yl)carbamoyl]amino]propanoic acid
CID 122093816
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CID 154887192
1-[2-(2-oxoimidazolidin-1-yl)ethyl]-3-(1-phenyl-3-propan-2-ylpyrazol-5-yl)urea
CID 72870620
1-[(3R,4S)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(1-phenyl-3-propan-2-ylpyrazol-5-yl)urea
CID 118128880
N-[3-(dimethylamino)propyl]-1-phenyl-3-propan-2-ylpyrazole-5-carboxamide
CID 91641257
1-[2-(2-oxo-1-pyridinyl)-1-phenylethyl]-3-(1-phenyl-3-propan-2-ylpyrazol-5-yl)urea
CID 146132758
(5-methyl-2-phenylpyrazol-3-yl) 2-methylpropanoate
CID 155801750
[1-(3-chlorophenyl)-3-propan-2-ylpyrazol-5-yl] 2,2-dimethylpropanoate
CID 42727215
4-(methylamino)-N-[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]butanamide;hydrochloride
CID 119797176
[1-(3,4-dichlorophenyl)-3-propan-2-ylpyrazol-5-yl] benzoate
CID 1061693
(5-methyl-2-phenylpyrazol-3-yl) hydrogen carbonate
CID 175140326
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]acetamide
CID 119797189

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).