[2-(3-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate

C22H28ClN3O3 — CID 42973835

IUPAC[2-(3-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate
SMILESCc1nn(Cc2ccccc2Cl)c(C)c1/C=C/C(=O)OCC(=O)NC(C)C(C)C
InChIInChI=1S/C22H28ClN3O3/c1-14(2)15(3)24-21(27)13-29-22(28)11-10-19-16(4)25-26(17(19)5)12-18-8-6-7-9-20(18)23/h6-11,14-15H,12-13H2,1-5H3,(H,24,27)/b11-10+
InChIKeyFVVRJALSEVZSDE-ZHACJKMWSA-N
MW417.94 g/mol
LogP3.92
Rot. Bonds8

About [2-(3-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate

[2-(3-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate (PubChem CID 42973835) has the molecular formula C22H28ClN3O3 and a molecular weight of 417.94 g/mol. Its IUPAC name is [2-(3-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Name[2-(3-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate
PubChem CID42973835
Molecular FormulaC22H28ClN3O3
Molecular Weight417.94 g/mol
Exact Mass417.18
IUPAC Name[2-(3-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate
SMILESCc1nn(Cc2ccccc2Cl)c(C)c1/C=C/C(=O)OCC(=O)NC(C)C(C)C
InChIInChI=1S/C22H28ClN3O3/c1-14(2)15(3)24-21(27)13-29-22(28)11-10-19-16(4)25-26(17(19)5)12-18-8-6-7-9-20(18)23/h6-11,14-15H,12-13H2,1-5H3,(H,24,27)/b11-10+
InChIKeyFVVRJALSEVZSDE-ZHACJKMWSA-N
XLogP3.92
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.94
LogP ≤ 53.92
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-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate
CID 16600958
[2-(3,5-difluoroanilino)-2-oxoethyl] (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate
CID 42004693
[2-(diethylamino)-2-oxoethyl] (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate
CID 40567157
[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl] (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate
CID 29463473
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 29396657
methyl 2-[[(E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]amino]-4-methylpentanoate
CID 55428260
(2-amino-2-oxo-1-phenylethyl) (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate
CID 16600960
2-(2-methylphenoxy)ethyl 3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate
CID 71953387
2-pyrazol-1-ylethyl (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate
CID 55995145
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate
CID 3386038
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate
CID 4260891
2-(4-methoxyphenyl)ethyl (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate
CID 7898275

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate?
The IUPAC name of [2-(3-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate (CID 42973835) is [2-(3-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for [2-(3-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate?
The canonical SMILES for [2-(3-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate is Cc1nn(Cc2ccccc2Cl)c(C)c1/C=C/C(=O)OCC(=O)NC(C)C(C)C.
What is the InChIKey of [2-(3-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate?
The InChIKey is FVVRJALSEVZSDE-ZHACJKMWSA-N. The full InChI is InChI=1S/C22H28ClN3O3/c1-14(2)15(3)24-21(27)13-29-22(28)11-10-19-16(4)25-26(17(19)5)12-18-8-6-7-9-20(18)23/h6-11,14-15H,12-13H2,1-5H3,(H,24,27)/b11-10+.
What are the key properties of [2-(3-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate?
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate has a molecular weight of 417.94 g/mol, XLogP of 3.92, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 42973835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).