[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate

C19H24ClN3O3 — CID 46693554

IUPAC[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate
SMILESCc1nn(C)c(Cl)c1C(=O)OCC(=O)N(Cc1ccccc1)C(C)(C)C
InChIInChI=1S/C19H24ClN3O3/c1-13-16(17(20)22(5)21-13)18(25)26-12-15(24)23(19(2,3)4)11-14-9-7-6-8-10-14/h6-10H,11-12H2,1-5H3
InChIKeyBWHPGMBEOBYROV-UHFFFAOYSA-N
MW377.87 g/mol
LogP3.37
Rot. Bonds5

About [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate

[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate (PubChem CID 46693554) has the molecular formula C19H24ClN3O3 and a molecular weight of 377.87 g/mol. Its IUPAC name is [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate
PubChem CID46693554
Molecular FormulaC19H24ClN3O3
Molecular Weight377.87 g/mol
Exact Mass377.15
IUPAC Name[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate
SMILESCc1nn(C)c(Cl)c1C(=O)OCC(=O)N(Cc1ccccc1)C(C)(C)C
InChIInChI=1S/C19H24ClN3O3/c1-13-16(17(20)22(5)21-13)18(25)26-12-15(24)23(19(2,3)4)11-14-9-7-6-8-10-14/h6-10H,11-12H2,1-5H3
InChIKeyBWHPGMBEOBYROV-UHFFFAOYSA-N
XLogP3.37
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.87
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate
CID 46693511
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 2681447
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
CID 55367311
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-methyl-6-nitrobenzoate
CID 46661386
ethyl 5-(benzylamino)-1,3-dimethylpyrazole-4-carboxylate
CID 852512
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-hydroxy-4-methylbenzoate
CID 46660738
[2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate
CID 18287550
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 2482312
N-benzyl-5-chloro-N-(2-hydroxyethyl)-1,3-dimethylpyrazole-4-carboxamide
CID 78839583
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 2407451
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-phenyl-1,3-thiazole-4-carboxylate
CID 46827373
N-benzyl-N-tert-butyl-2-phenoxyacetamide
CID 2927672

Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate?
The IUPAC name of [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate (CID 46693554) is [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate.
What is the SMILES notation for [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate?
The canonical SMILES for [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate is Cc1nn(C)c(Cl)c1C(=O)OCC(=O)N(Cc1ccccc1)C(C)(C)C.
What is the InChIKey of [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate?
The InChIKey is BWHPGMBEOBYROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3O3/c1-13-16(17(20)22(5)21-13)18(25)26-12-15(24)23(19(2,3)4)11-14-9-7-6-8-10-14/h6-10H,11-12H2,1-5H3.
What are the key properties of [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate?
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate has a molecular weight of 377.87 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate is sourced from PubChem (CID 46693554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).