[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 3-methylbenzoate

C23H25N3O3 — CID 7793614

IUPAC[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)OCC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)c1
InChIInChI=1S/C23H25N3O3/c1-16-9-8-10-17(13-16)22(28)29-15-21(27)24-20-14-19(23(2,3)4)25-26(20)18-11-6-5-7-12-18/h5-14H,15H2,1-4H3,(H,24,27)
InChIKeyXVDKTXSOKOIZFT-UHFFFAOYSA-N
MW391.47 g/mol
LogP4.27
Rot. Bonds5

About [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 3-methylbenzoate

[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 3-methylbenzoate (PubChem CID 7793614) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 3-methylbenzoate.

Molecular Properties

Compound Name[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 3-methylbenzoate
PubChem CID7793614
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Name[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)OCC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)c1
InChIInChI=1S/C23H25N3O3/c1-16-9-8-10-17(13-16)22(28)29-15-21(27)24-20-14-19(23(2,3)4)25-26(20)18-11-6-5-7-12-18/h5-14H,15H2,1-4H3,(H,24,27)
InChIKeyXVDKTXSOKOIZFT-UHFFFAOYSA-N
XLogP4.27
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 54.27
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] 3-fluorobenzoate
CID 4855757
[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 7648444
[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 42969491
[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2-phenoxyacetate
CID 7696915
N-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethylbenzamide
CID 42735713
N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-methoxyacetamide
CID 42732681
N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-(3-methylphenyl)acetamide
CID 67091317
[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2-cyclopentylacetate
CID 7722369
N-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 42735357
[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16617777
[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 4021384
[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3900574

Frequently Asked Questions

What is the IUPAC name of [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 3-methylbenzoate?
The IUPAC name of [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 3-methylbenzoate (CID 7793614) is [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 3-methylbenzoate.
What is the SMILES notation for [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 3-methylbenzoate?
The canonical SMILES for [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 3-methylbenzoate is Cc1cccc(C(=O)OCC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)c1.
What is the InChIKey of [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 3-methylbenzoate?
The InChIKey is XVDKTXSOKOIZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-16-9-8-10-17(13-16)22(28)29-15-21(27)24-20-14-19(23(2,3)4)25-26(20)18-11-6-5-7-12-18/h5-14H,15H2,1-4H3,(H,24,27).
What are the key properties of [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 3-methylbenzoate?
[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 3-methylbenzoate has a molecular weight of 391.47 g/mol, XLogP of 4.27, 5 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] 3-methylbenzoate is sourced from PubChem (CID 7793614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).