[2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] (E)-3-(2-bromophenyl)prop-2-enoate

C19H20BrN3O3 — CID 7881853

IUPAC[2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] (E)-3-(2-bromophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccccc1Br)Nc1ccnn1C1CCCC1
InChIInChI=1S/C19H20BrN3O3/c20-16-8-4-1-5-14(16)9-10-19(25)26-13-18(24)22-17-11-12-21-23(17)15-6-2-3-7-15/h1,4-5,8-12,15H,2-3,6-7,13H2,(H,22,24)/b10-9+
InChIKeyKREMGVZGGWMUPJ-MDZDMXLPSA-N
MW418.29 g/mol
LogP3.96
Rot. Bonds6

About [2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] (E)-3-(2-bromophenyl)prop-2-enoate

[2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] (E)-3-(2-bromophenyl)prop-2-enoate (PubChem CID 7881853) has the molecular formula C19H20BrN3O3 and a molecular weight of 418.29 g/mol. Its IUPAC name is [2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] (E)-3-(2-bromophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] (E)-3-(2-bromophenyl)prop-2-enoate
PubChem CID7881853
Molecular FormulaC19H20BrN3O3
Molecular Weight418.29 g/mol
Exact Mass417.07
IUPAC Name[2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] (E)-3-(2-bromophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccccc1Br)Nc1ccnn1C1CCCC1
InChIInChI=1S/C19H20BrN3O3/c20-16-8-4-1-5-14(16)9-10-19(25)26-13-18(24)22-17-11-12-21-23(17)15-6-2-3-7-15/h1,4-5,8-12,15H,2-3,6-7,13H2,(H,22,24)/b10-9+
InChIKeyKREMGVZGGWMUPJ-MDZDMXLPSA-N
XLogP3.96
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.29
LogP ≤ 53.96
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-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 8663739
[2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
CID 7880528
[2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] 2-phenoxyacetate
CID 7980188
[2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] quinoline-2-carboxylate
CID 7812495
[2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9406845
[2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] 2-(2-fluorophenoxy)acetate
CID 9140097
[2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 7838131
[2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] 3-methoxybenzoate
CID 7985867
2-(2-chlorophenoxy)-N-(2-cyclohexylpyrazol-3-yl)acetamide
CID 51145877
[2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 8785238
[2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] 3,4-dimethylbenzoate
CID 8708761
N-(2-cyclopentylpyrazol-3-yl)-2-phenylsulfanylacetamide
CID 31235798

Frequently Asked Questions

What is the IUPAC name of [2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] (E)-3-(2-bromophenyl)prop-2-enoate?
The IUPAC name of [2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] (E)-3-(2-bromophenyl)prop-2-enoate (CID 7881853) is [2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] (E)-3-(2-bromophenyl)prop-2-enoate.
What is the SMILES notation for [2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] (E)-3-(2-bromophenyl)prop-2-enoate?
The canonical SMILES for [2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] (E)-3-(2-bromophenyl)prop-2-enoate is O=C(COC(=O)/C=C/c1ccccc1Br)Nc1ccnn1C1CCCC1.
What is the InChIKey of [2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] (E)-3-(2-bromophenyl)prop-2-enoate?
The InChIKey is KREMGVZGGWMUPJ-MDZDMXLPSA-N. The full InChI is InChI=1S/C19H20BrN3O3/c20-16-8-4-1-5-14(16)9-10-19(25)26-13-18(24)22-17-11-12-21-23(17)15-6-2-3-7-15/h1,4-5,8-12,15H,2-3,6-7,13H2,(H,22,24)/b10-9+.
What are the key properties of [2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] (E)-3-(2-bromophenyl)prop-2-enoate?
[2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] (E)-3-(2-bromophenyl)prop-2-enoate has a molecular weight of 418.29 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] (E)-3-(2-bromophenyl)prop-2-enoate is sourced from PubChem (CID 7881853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).