[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate

C24H31N3O3 — CID 4575404

IUPAC[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
SMILESCC(C)(C)c1cc(NC(=O)COC(=O)CC2CC3CCC2C3)n(-c2ccccc2)n1
InChIInChI=1S/C24H31N3O3/c1-24(2,3)20-14-21(27(26-20)19-7-5-4-6-8-19)25-22(28)15-30-23(29)13-18-12-16-9-10-17(18)11-16/h4-8,14,16-18H,9-13,15H2,1-3H3,(H,25,28)
InChIKeyHHNHQEKWTVIUOE-UHFFFAOYSA-N
MW409.53 g/mol
LogP4.48
Rot. Bonds6

About [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate

[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate (PubChem CID 4575404) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate.

Molecular Properties

Compound Name[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
PubChem CID4575404
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC Name[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
SMILESCC(C)(C)c1cc(NC(=O)COC(=O)CC2CC3CCC2C3)n(-c2ccccc2)n1
InChIInChI=1S/C24H31N3O3/c1-24(2,3)20-14-21(27(26-20)19-7-5-4-6-8-19)25-22(28)15-30-23(29)13-18-12-16-9-10-17(18)11-16/h4-8,14,16-18H,9-13,15H2,1-3H3,(H,25,28)
InChIKeyHHNHQEKWTVIUOE-UHFFFAOYSA-N
XLogP4.48
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 6591087
[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2-cyclopentylacetate
CID 7722369
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 18556649
[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2-phenoxyacetate
CID 7696915
[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 3911610
[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 3-methylbenzoate
CID 7793614
[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 3-fluorobenzoate
CID 4855757
[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 7648444
[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 23307090
N-(3-tert-butyl-1-phenylpyrazol-5-yl)adamantane-1-carboxamide
CID 3883319
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 3281750
[2-oxo-2-(2-phenoxyanilino)ethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11903345

Frequently Asked Questions

What is the IUPAC name of [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate?
The IUPAC name of [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate (CID 4575404) is [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate.
What is the SMILES notation for [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate?
The canonical SMILES for [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate is CC(C)(C)c1cc(NC(=O)COC(=O)CC2CC3CCC2C3)n(-c2ccccc2)n1.
What is the InChIKey of [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate?
The InChIKey is HHNHQEKWTVIUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3/c1-24(2,3)20-14-21(27(26-20)19-7-5-4-6-8-19)25-22(28)15-30-23(29)13-18-12-16-9-10-17(18)11-16/h4-8,14,16-18H,9-13,15H2,1-3H3,(H,25,28).
What are the key properties of [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate?
[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate has a molecular weight of 409.53 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate is sourced from PubChem (CID 4575404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).