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

C22H24N4O3 — CID 8575201

IUPAC[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
SMILESCc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)OCC(=O)NC1(C#N)CCCC1
InChIInChI=1S/C22H24N4O3/c1-16-19(17(2)26(25-16)18-8-4-3-5-9-18)10-11-21(28)29-14-20(27)24-22(15-23)12-6-7-13-22/h3-5,8-11H,6-7,12-14H2,1-2H3,(H,24,27)/b11-10+
InChIKeyQYLWFFZORBDUSQ-ZHACJKMWSA-N
MW392.46 g/mol
LogP3.00
Rot. Bonds6

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

[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate (PubChem CID 8575201) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
PubChem CID8575201
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Name[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
SMILESCc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)OCC(=O)NC1(C#N)CCCC1
InChIInChI=1S/C22H24N4O3/c1-16-19(17(2)26(25-16)18-8-4-3-5-9-18)10-11-21(28)29-14-20(27)24-22(15-23)12-6-7-13-22/h3-5,8-11H,6-7,12-14H2,1-2H3,(H,24,27)/b11-10+
InChIKeyQYLWFFZORBDUSQ-ZHACJKMWSA-N
XLogP3.00
TPSA97.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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
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CID 7913354
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 7857617
(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-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 2403871
[2-(butylamino)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 40629704
[2-(3,4-dimethylanilino)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 7913311
[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-(2-chloro-5-nitroanilino)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 29316284
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
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Frequently Asked Questions

What is the IUPAC name of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate?
The IUPAC name of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate (CID 8575201) is [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate.
What is the SMILES notation for [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate?
The canonical SMILES for [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate is Cc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)OCC(=O)NC1(C#N)CCCC1.
What is the InChIKey of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate?
The InChIKey is QYLWFFZORBDUSQ-ZHACJKMWSA-N. The full InChI is InChI=1S/C22H24N4O3/c1-16-19(17(2)26(25-16)18-8-4-3-5-9-18)10-11-21(28)29-14-20(27)24-22(15-23)12-6-7-13-22/h3-5,8-11H,6-7,12-14H2,1-2H3,(H,24,27)/b11-10+.
What are the key properties of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate?
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate has a molecular weight of 392.46 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate is sourced from PubChem (CID 8575201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).