tert-butyl 2-[(1,5-dimethylpyrazol-4-yl)methylcarbamoyl]-2-ethylbutanoate

C17H29N3O3 — CID 126835673

IUPACtert-butyl 2-[(1,5-dimethylpyrazol-4-yl)methylcarbamoyl]-2-ethylbutanoate
SMILESCCC(CC)(C(=O)NCc1cnn(C)c1C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H29N3O3/c1-8-17(9-2,15(22)23-16(4,5)6)14(21)18-10-13-11-19-20(7)12(13)3/h11H,8-10H2,1-7H3,(H,18,21)
InChIKeyZWPOEZZMBKTBCH-UHFFFAOYSA-N
MW323.44 g/mol
LogP2.49
Rot. Bonds6

About tert-butyl 2-[(1,5-dimethylpyrazol-4-yl)methylcarbamoyl]-2-ethylbutanoate

tert-butyl 2-[(1,5-dimethylpyrazol-4-yl)methylcarbamoyl]-2-ethylbutanoate (PubChem CID 126835673) has the molecular formula C17H29N3O3 and a molecular weight of 323.44 g/mol. Its IUPAC name is tert-butyl 2-[(1,5-dimethylpyrazol-4-yl)methylcarbamoyl]-2-ethylbutanoate.

Molecular Properties

Compound Nametert-butyl 2-[(1,5-dimethylpyrazol-4-yl)methylcarbamoyl]-2-ethylbutanoate
PubChem CID126835673
Molecular FormulaC17H29N3O3
Molecular Weight323.44 g/mol
Exact Mass323.22
IUPAC Nametert-butyl 2-[(1,5-dimethylpyrazol-4-yl)methylcarbamoyl]-2-ethylbutanoate
SMILESCCC(CC)(C(=O)NCc1cnn(C)c1C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H29N3O3/c1-8-17(9-2,15(22)23-16(4,5)6)14(21)18-10-13-11-19-20(7)12(13)3/h11H,8-10H2,1-7H3,(H,18,21)
InChIKeyZWPOEZZMBKTBCH-UHFFFAOYSA-N
XLogP2.49
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2,2-dimethyl-3-sulfanylidenepropanamide
CID 106035269
tert-butyl N-[2-[(1,5-dimethylpyrazol-4-yl)methylamino]-2-methylpropyl]carbamate
CID 103851551
tert-butyl 1-[(1,5-dimethylpyrazol-4-yl)methylcarbamoyl]cyclobutane-1-carboxylate
CID 126822697
tert-butyl 2-[(1,5-dimethylpyrazol-4-yl)methylcarbamoylamino]benzoate
CID 122134451
N-[(1,5-dimethylpyrazol-4-yl)methyl]-3,3-dimethylbut-1-en-2-amine
CID 118118791
2-[(1,5-dimethylpyrazol-4-yl)methylamino]ethylurea
CID 83110053
N-[(1,5-dimethylpyrazol-4-yl)methyl]-3,4,4-trimethylpent-2-enamide
CID 126801316
tert-butyl N-tert-butyl-N-[2-[(1,5-dimethylpyrazol-4-yl)methylamino]ethyl]carbamate
CID 106037799
N-[(1,5-dimethylpyrazol-4-yl)methyl]prop-2-enamide
CID 106033545
N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-2-(4-nitropyrazol-1-yl)propanamide
CID 19571772
N-[2-[(1,5-dimethylpyrazol-4-yl)methylamino]ethyl]acetamide
CID 79579132
tert-butyl N-[(1S,3S)-3-[(1,5-dimethylpyrazol-4-yl)methylamino]cyclohexyl]carbamate
CID 99630915

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1,5-dimethylpyrazol-4-yl)methylcarbamoyl]-2-ethylbutanoate?
The IUPAC name of tert-butyl 2-[(1,5-dimethylpyrazol-4-yl)methylcarbamoyl]-2-ethylbutanoate (CID 126835673) is tert-butyl 2-[(1,5-dimethylpyrazol-4-yl)methylcarbamoyl]-2-ethylbutanoate.
What is the SMILES notation for tert-butyl 2-[(1,5-dimethylpyrazol-4-yl)methylcarbamoyl]-2-ethylbutanoate?
The canonical SMILES for tert-butyl 2-[(1,5-dimethylpyrazol-4-yl)methylcarbamoyl]-2-ethylbutanoate is CCC(CC)(C(=O)NCc1cnn(C)c1C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(1,5-dimethylpyrazol-4-yl)methylcarbamoyl]-2-ethylbutanoate?
The InChIKey is ZWPOEZZMBKTBCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O3/c1-8-17(9-2,15(22)23-16(4,5)6)14(21)18-10-13-11-19-20(7)12(13)3/h11H,8-10H2,1-7H3,(H,18,21).
What are the key properties of tert-butyl 2-[(1,5-dimethylpyrazol-4-yl)methylcarbamoyl]-2-ethylbutanoate?
tert-butyl 2-[(1,5-dimethylpyrazol-4-yl)methylcarbamoyl]-2-ethylbutanoate has a molecular weight of 323.44 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1,5-dimethylpyrazol-4-yl)methylcarbamoyl]-2-ethylbutanoate is sourced from PubChem (CID 126835673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).