[2-(butylamino)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate

C20H25N3O3 — CID 40629704

IUPAC[2-(butylamino)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
SMILESCCCCNC(=O)COC(=O)/C=C/c1c(C)nn(-c2ccccc2)c1C
InChIInChI=1S/C20H25N3O3/c1-4-5-13-21-19(24)14-26-20(25)12-11-18-15(2)22-23(16(18)3)17-9-7-6-8-10-17/h6-12H,4-5,13-14H2,1-3H3,(H,21,24)/b12-11+
InChIKeySYPRFHFFNOAEAZ-VAWYXSNFSA-N
MW355.44 g/mol
LogP2.96
Rot. Bonds8

About [2-(butylamino)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate

[2-(butylamino)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate (PubChem CID 40629704) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is [2-(butylamino)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-(butylamino)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
PubChem CID40629704
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name[2-(butylamino)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
SMILESCCCCNC(=O)COC(=O)/C=C/c1c(C)nn(-c2ccccc2)c1C
InChIInChI=1S/C20H25N3O3/c1-4-5-13-21-19(24)14-26-20(25)12-11-18-15(2)22-23(16(18)3)17-9-7-6-8-10-17/h6-12H,4-5,13-14H2,1-3H3,(H,21,24)/b12-11+
InChIKeySYPRFHFFNOAEAZ-VAWYXSNFSA-N
XLogP2.96
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(methylamino)-2-oxoethyl] 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 3670782
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 2403871
[2-(3,4-dimethylanilino)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 7913311
[2-(cycloheptylamino)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 7913354
[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 31635952
[2-(3-acetylanilino)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 7913301
(2-oxo-2-pyrrolidin-1-ylethyl) (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 2667600
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 2493514
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 8575201
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 3895169
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 7913108
[2-(4-acetamidophenyl)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 8575048

Frequently Asked Questions

What is the IUPAC name of [2-(butylamino)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate?
The IUPAC name of [2-(butylamino)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate (CID 40629704) is [2-(butylamino)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate.
What is the SMILES notation for [2-(butylamino)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate?
The canonical SMILES for [2-(butylamino)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate is CCCCNC(=O)COC(=O)/C=C/c1c(C)nn(-c2ccccc2)c1C.
What is the InChIKey of [2-(butylamino)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate?
The InChIKey is SYPRFHFFNOAEAZ-VAWYXSNFSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-4-5-13-21-19(24)14-26-20(25)12-11-18-15(2)22-23(16(18)3)17-9-7-6-8-10-17/h6-12H,4-5,13-14H2,1-3H3,(H,21,24)/b12-11+.
What are the key properties of [2-(butylamino)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate?
[2-(butylamino)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate has a molecular weight of 355.44 g/mol, XLogP of 2.96, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(butylamino)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate is sourced from PubChem (CID 40629704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).