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

C18H22ClN3O3 — CID 46693511

IUPAC[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate
SMILESCc1nn(C)c(Cl)c1C(=O)OCC(=O)N(Cc1ccccc1)C(C)C
InChIInChI=1S/C18H22ClN3O3/c1-12(2)22(10-14-8-6-5-7-9-14)15(23)11-25-18(24)16-13(3)20-21(4)17(16)19/h5-9,12H,10-11H2,1-4H3
InChIKeyDDSSDXFBWMTBGC-UHFFFAOYSA-N
MW363.85 g/mol
LogP2.98
Rot. Bonds6

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

[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate (PubChem CID 46693511) has the molecular formula C18H22ClN3O3 and a molecular weight of 363.85 g/mol. Its IUPAC name is [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate
PubChem CID46693511
Molecular FormulaC18H22ClN3O3
Molecular Weight363.85 g/mol
Exact Mass363.13
IUPAC Name[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate
SMILESCc1nn(C)c(Cl)c1C(=O)OCC(=O)N(Cc1ccccc1)C(C)C
InChIInChI=1S/C18H22ClN3O3/c1-12(2)22(10-14-8-6-5-7-9-14)15(23)11-25-18(24)16-13(3)20-21(4)17(16)19/h5-9,12H,10-11H2,1-4H3
InChIKeyDDSSDXFBWMTBGC-UHFFFAOYSA-N
XLogP2.98
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.85
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate
CID 46693554
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 7557103
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
CID 2606608
[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 46810859
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-methyl-6-nitrobenzoate
CID 46661428
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
CID 2620401
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] quinoline-2-carboxylate
CID 2630730
N-benzyl-5-chloro-N-(2-hydroxyethyl)-1,3-dimethylpyrazole-4-carboxamide
CID 78839583
[2-[di(propan-2-yl)amino]-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 7355660
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 46671041
[2-oxo-2-(propan-2-ylamino)ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 7914061
[2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate
CID 18287550

Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate?
The IUPAC name of [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate (CID 46693511) is [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate.
What is the SMILES notation for [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate?
The canonical SMILES for [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate is Cc1nn(C)c(Cl)c1C(=O)OCC(=O)N(Cc1ccccc1)C(C)C.
What is the InChIKey of [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate?
The InChIKey is DDSSDXFBWMTBGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O3/c1-12(2)22(10-14-8-6-5-7-9-14)15(23)11-25-18(24)16-13(3)20-21(4)17(16)19/h5-9,12H,10-11H2,1-4H3.
What are the key properties of [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate?
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate has a molecular weight of 363.85 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate is sourced from PubChem (CID 46693511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).