[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(3,5-dimethylpyrazol-1-yl)acetate

C18H19ClN4O3 — CID 55502060

IUPAC[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(3,5-dimethylpyrazol-1-yl)acetate
SMILESCc1cc(C)n(CC(=O)OCC(=O)N(CCC#N)c2cccc(Cl)c2)n1
InChIInChI=1S/C18H19ClN4O3/c1-13-9-14(2)23(21-13)11-18(25)26-12-17(24)22(8-4-7-20)16-6-3-5-15(19)10-16/h3,5-6,9-10H,4,8,11-12H2,1-2H3
InChIKeyGEXFOEPUHLEVAM-UHFFFAOYSA-N
MW374.83 g/mol
LogP2.64
Rot. Bonds7

About [2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(3,5-dimethylpyrazol-1-yl)acetate

[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(3,5-dimethylpyrazol-1-yl)acetate (PubChem CID 55502060) has the molecular formula C18H19ClN4O3 and a molecular weight of 374.83 g/mol. Its IUPAC name is [2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(3,5-dimethylpyrazol-1-yl)acetate.

Molecular Properties

Compound Name[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(3,5-dimethylpyrazol-1-yl)acetate
PubChem CID55502060
Molecular FormulaC18H19ClN4O3
Molecular Weight374.83 g/mol
Exact Mass374.11
IUPAC Name[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(3,5-dimethylpyrazol-1-yl)acetate
SMILESCc1cc(C)n(CC(=O)OCC(=O)N(CCC#N)c2cccc(Cl)c2)n1
InChIInChI=1S/C18H19ClN4O3/c1-13-9-14(2)23(21-13)11-18(25)26-12-17(24)22(8-4-7-20)16-6-3-5-15(19)10-16/h3,5-6,9-10H,4,8,11-12H2,1-2H3
InChIKeyGEXFOEPUHLEVAM-UHFFFAOYSA-N
XLogP2.64
TPSA88.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.83
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(2-methyl-1,3-thiazol-4-yl)acetate
CID 55328115
[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-hydroxybenzoate
CID 29357817
[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
CID 55321707
[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[(3-methoxybenzoyl)amino]acetate
CID 41215375
[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate
CID 43051020
[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] quinoline-2-carboxylate
CID 7812962
[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-methylbenzoate
CID 42985621
N-(3-chlorophenyl)-N-(2-cyanoethyl)-2-(4-cyanophenoxy)acetamide
CID 2469813
[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate
CID 55629374
[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 42977280
[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]propanoate
CID 55307078
[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate
CID 55501837

Frequently Asked Questions

What is the IUPAC name of [2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(3,5-dimethylpyrazol-1-yl)acetate?
The IUPAC name of [2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(3,5-dimethylpyrazol-1-yl)acetate (CID 55502060) is [2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(3,5-dimethylpyrazol-1-yl)acetate.
What is the SMILES notation for [2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(3,5-dimethylpyrazol-1-yl)acetate?
The canonical SMILES for [2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(3,5-dimethylpyrazol-1-yl)acetate is Cc1cc(C)n(CC(=O)OCC(=O)N(CCC#N)c2cccc(Cl)c2)n1.
What is the InChIKey of [2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(3,5-dimethylpyrazol-1-yl)acetate?
The InChIKey is GEXFOEPUHLEVAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O3/c1-13-9-14(2)23(21-13)11-18(25)26-12-17(24)22(8-4-7-20)16-6-3-5-15(19)10-16/h3,5-6,9-10H,4,8,11-12H2,1-2H3.
What are the key properties of [2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(3,5-dimethylpyrazol-1-yl)acetate?
[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(3,5-dimethylpyrazol-1-yl)acetate has a molecular weight of 374.83 g/mol, XLogP of 2.64, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(3,5-dimethylpyrazol-1-yl)acetate is sourced from PubChem (CID 55502060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).