[2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate

C19H19ClFN3O3 — CID 7880528

IUPAC[2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc(F)c(Cl)c1)Nc1ccnn1C1CCCC1
InChIInChI=1S/C19H19ClFN3O3/c20-15-11-13(5-7-16(15)21)6-8-19(26)27-12-18(25)23-17-9-10-22-24(17)14-3-1-2-4-14/h5-11,14H,1-4,12H2,(H,23,25)/b8-6+
InChIKeyIPURKNUWVCDNHV-SOFGYWHQSA-N
MW391.83 g/mol
LogP3.99
Rot. Bonds6

About [2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate

[2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate (PubChem CID 7880528) has the molecular formula C19H19ClFN3O3 and a molecular weight of 391.83 g/mol. Its IUPAC name is [2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
PubChem CID7880528
Molecular FormulaC19H19ClFN3O3
Molecular Weight391.83 g/mol
Exact Mass391.11
IUPAC Name[2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc(F)c(Cl)c1)Nc1ccnn1C1CCCC1
InChIInChI=1S/C19H19ClFN3O3/c20-15-11-13(5-7-16(15)21)6-8-19(26)27-12-18(25)23-17-9-10-22-24(17)14-3-1-2-4-14/h5-11,14H,1-4,12H2,(H,23,25)/b8-6+
InChIKeyIPURKNUWVCDNHV-SOFGYWHQSA-N
XLogP3.99
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.83
LogP ≤ 53.99
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-(2-bromophenyl)prop-2-enoate
CID 7881853
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
CID 7880713
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
CID 7835235
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7874260
[2-(4-carbamoylanilino)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
CID 7881022
2-(3-chlorophenoxy)-N-(2-cyclopentylpyrazol-3-yl)acetamide
CID 35142597
[2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] 2-(2-fluorophenoxy)acetate
CID 9140097
[2-(2-ethylanilino)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
CID 7880997
[2-(3-acetylanilino)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
CID 7880924
2-(2-chloro-6-fluorophenyl)-N-(2-cyclopentylpyrazol-3-yl)acetamide
CID 8819868
2-(2-chlorophenoxy)-N-(2-cyclohexylpyrazol-3-yl)acetamide
CID 51145877

Frequently Asked Questions

What is the IUPAC name of [2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate?
The IUPAC name of [2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate (CID 7880528) is [2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate?
The canonical SMILES for [2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate is O=C(COC(=O)/C=C/c1ccc(F)c(Cl)c1)Nc1ccnn1C1CCCC1.
What is the InChIKey of [2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate?
The InChIKey is IPURKNUWVCDNHV-SOFGYWHQSA-N. The full InChI is InChI=1S/C19H19ClFN3O3/c20-15-11-13(5-7-16(15)21)6-8-19(26)27-12-18(25)23-17-9-10-22-24(17)14-3-1-2-4-14/h5-11,14H,1-4,12H2,(H,23,25)/b8-6+.
What are the key properties of [2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate?
[2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate has a molecular weight of 391.83 g/mol, XLogP of 3.99, 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-(3-chloro-4-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 7880528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).