[2-(4-ethylanilino)-2-oxoethyl] (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoate

C21H26ClN3O3 — CID 7904789

IUPAC[2-(4-ethylanilino)-2-oxoethyl] (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoate
SMILESCCc1ccc(NC(=O)COC(=O)/C=C/c2c(C)nn(CC(C)C)c2Cl)cc1
InChIInChI=1S/C21H26ClN3O3/c1-5-16-6-8-17(9-7-16)23-19(26)13-28-20(27)11-10-18-15(4)24-25(21(18)22)12-14(2)3/h6-11,14H,5,12-13H2,1-4H3,(H,23,26)/b11-10+
InChIKeyYYNUWWWZHJASKM-ZHACJKMWSA-N
MW403.91 g/mol
LogP4.26
Rot. Bonds8

About [2-(4-ethylanilino)-2-oxoethyl] (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoate

[2-(4-ethylanilino)-2-oxoethyl] (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoate (PubChem CID 7904789) has the molecular formula C21H26ClN3O3 and a molecular weight of 403.91 g/mol. Its IUPAC name is [2-(4-ethylanilino)-2-oxoethyl] (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Name[2-(4-ethylanilino)-2-oxoethyl] (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoate
PubChem CID7904789
Molecular FormulaC21H26ClN3O3
Molecular Weight403.91 g/mol
Exact Mass403.17
IUPAC Name[2-(4-ethylanilino)-2-oxoethyl] (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoate
SMILESCCc1ccc(NC(=O)COC(=O)/C=C/c2c(C)nn(CC(C)C)c2Cl)cc1
InChIInChI=1S/C21H26ClN3O3/c1-5-16-6-8-17(9-7-16)23-19(26)13-28-20(27)11-10-18-15(4)24-25(21(18)22)12-14(2)3/h6-11,14H,5,12-13H2,1-4H3,(H,23,26)/b11-10+
InChIKeyYYNUWWWZHJASKM-ZHACJKMWSA-N
XLogP4.26
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 54.26
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-(4-nitroanilino)-2-oxoethyl] (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoate
CID 7904816
[2-(3-nitroanilino)-2-oxoethyl] (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoate
CID 7904813
[2-(4-methylanilino)-2-oxoethyl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate
CID 42327976
[2-(4-nitroanilino)-2-oxoethyl] (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 7978824
(E)-N-[[4-(carbamoylamino)phenyl]methyl]-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enamide
CID 46512367
[2-(3,4-dimethylanilino)-2-oxoethyl] 3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 4217097
[2-oxo-2-(pentan-2-ylamino)ethyl] (E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 18292201
4-[[(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoyl]amino]-N-methylbenzamide
CID 9158462
[2-oxo-2-(phenylcarbamoylamino)ethyl] (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 8987117
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate
CID 7904217
(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(3,4-difluorophenyl)prop-2-enamide
CID 26245113
[2-(2-bromoanilino)-2-oxoethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 29316447

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethylanilino)-2-oxoethyl] (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoate?
The IUPAC name of [2-(4-ethylanilino)-2-oxoethyl] (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoate (CID 7904789) is [2-(4-ethylanilino)-2-oxoethyl] (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for [2-(4-ethylanilino)-2-oxoethyl] (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoate?
The canonical SMILES for [2-(4-ethylanilino)-2-oxoethyl] (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoate is CCc1ccc(NC(=O)COC(=O)/C=C/c2c(C)nn(CC(C)C)c2Cl)cc1.
What is the InChIKey of [2-(4-ethylanilino)-2-oxoethyl] (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoate?
The InChIKey is YYNUWWWZHJASKM-ZHACJKMWSA-N. The full InChI is InChI=1S/C21H26ClN3O3/c1-5-16-6-8-17(9-7-16)23-19(26)13-28-20(27)11-10-18-15(4)24-25(21(18)22)12-14(2)3/h6-11,14H,5,12-13H2,1-4H3,(H,23,26)/b11-10+.
What are the key properties of [2-(4-ethylanilino)-2-oxoethyl] (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoate?
[2-(4-ethylanilino)-2-oxoethyl] (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoate has a molecular weight of 403.91 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethylanilino)-2-oxoethyl] (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 7904789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).