[2-oxo-2-(pentan-2-ylamino)ethyl] (E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate

C21H25Cl2N3O3 — CID 18292201

IUPAC[2-oxo-2-(pentan-2-ylamino)ethyl] (E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
SMILESCCCC(C)NC(=O)COC(=O)/C=C/c1c(C)nn(Cc2ccc(Cl)cc2)c1Cl
InChIInChI=1S/C21H25Cl2N3O3/c1-4-5-14(2)24-19(27)13-29-20(28)11-10-18-15(3)25-26(21(18)23)12-16-6-8-17(22)9-7-16/h6-11,14H,4-5,12-13H2,1-3H3,(H,24,27)/b11-10+
InChIKeyHIOHEKGXHOZQHA-ZHACJKMWSA-N
MW438.36 g/mol
LogP4.41
Rot. Bonds9

About [2-oxo-2-(pentan-2-ylamino)ethyl] (E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate

[2-oxo-2-(pentan-2-ylamino)ethyl] (E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate (PubChem CID 18292201) has the molecular formula C21H25Cl2N3O3 and a molecular weight of 438.36 g/mol. Its IUPAC name is [2-oxo-2-(pentan-2-ylamino)ethyl] (E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(pentan-2-ylamino)ethyl] (E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
PubChem CID18292201
Molecular FormulaC21H25Cl2N3O3
Molecular Weight438.36 g/mol
Exact Mass437.13
IUPAC Name[2-oxo-2-(pentan-2-ylamino)ethyl] (E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
SMILESCCCC(C)NC(=O)COC(=O)/C=C/c1c(C)nn(Cc2ccc(Cl)cc2)c1Cl
InChIInChI=1S/C21H25Cl2N3O3/c1-4-5-14(2)24-19(27)13-29-20(28)11-10-18-15(3)25-26(21(18)23)12-16-6-8-17(22)9-7-16/h6-11,14H,4-5,12-13H2,1-3H3,(H,24,27)/b11-10+
InChIKeyHIOHEKGXHOZQHA-ZHACJKMWSA-N
XLogP4.41
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.36
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-oxopropyl (E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 2499303
[(2R)-1-amino-1-oxopropan-2-yl] (E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 7896382
(E)-N-butan-2-yl-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enamide
CID 55334914
[2-(benzylamino)-2-oxoethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 2096033
[2-(2-methoxyethylamino)-2-oxoethyl] (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate
CID 2546923
(4-carbamoylphenyl)methyl (E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 26961318
[2-(4-ethylanilino)-2-oxoethyl] (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoate
CID 7904789
2-oxopropyl 3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 4665137
(E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
CID 55343601
[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 8844799
[2-(2-bromoanilino)-2-oxoethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 29316447
[2-(cyclohexanecarbonylamino)-2-oxoethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 55326745

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(pentan-2-ylamino)ethyl] (E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate?
The IUPAC name of [2-oxo-2-(pentan-2-ylamino)ethyl] (E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate (CID 18292201) is [2-oxo-2-(pentan-2-ylamino)ethyl] (E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(pentan-2-ylamino)ethyl] (E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate?
The canonical SMILES for [2-oxo-2-(pentan-2-ylamino)ethyl] (E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate is CCCC(C)NC(=O)COC(=O)/C=C/c1c(C)nn(Cc2ccc(Cl)cc2)c1Cl.
What is the InChIKey of [2-oxo-2-(pentan-2-ylamino)ethyl] (E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate?
The InChIKey is HIOHEKGXHOZQHA-ZHACJKMWSA-N. The full InChI is InChI=1S/C21H25Cl2N3O3/c1-4-5-14(2)24-19(27)13-29-20(28)11-10-18-15(3)25-26(21(18)23)12-16-6-8-17(22)9-7-16/h6-11,14H,4-5,12-13H2,1-3H3,(H,24,27)/b11-10+.
What are the key properties of [2-oxo-2-(pentan-2-ylamino)ethyl] (E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate?
[2-oxo-2-(pentan-2-ylamino)ethyl] (E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate has a molecular weight of 438.36 g/mol, XLogP of 4.41, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(pentan-2-ylamino)ethyl] (E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 18292201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).