[2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate

C17H16Cl2FN3O3 — CID 8652558

IUPAC[2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate
SMILESO=C(COC(=O)c1cc(F)c(Cl)cc1Cl)Nc1ccnn1C1CCCC1
InChIInChI=1S/C17H16Cl2FN3O3/c18-12-8-13(19)14(20)7-11(12)17(25)26-9-16(24)22-15-5-6-21-23(15)10-3-1-2-4-10/h5-8,10H,1-4,9H2,(H,22,24)
InChIKeyFOEORIIDCAZHJP-UHFFFAOYSA-N
MW400.24 g/mol
LogP4.24
Rot. Bonds5

About [2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate

[2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate (PubChem CID 8652558) has the molecular formula C17H16Cl2FN3O3 and a molecular weight of 400.24 g/mol. Its IUPAC name is [2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate.

Molecular Properties

Compound Name[2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate
PubChem CID8652558
Molecular FormulaC17H16Cl2FN3O3
Molecular Weight400.24 g/mol
Exact Mass399.06
IUPAC Name[2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate
SMILESO=C(COC(=O)c1cc(F)c(Cl)cc1Cl)Nc1ccnn1C1CCCC1
InChIInChI=1S/C17H16Cl2FN3O3/c18-12-8-13(19)14(20)7-11(12)17(25)26-9-16(24)22-15-5-6-21-23(15)10-3-1-2-4-10/h5-8,10H,1-4,9H2,(H,22,24)
InChIKeyFOEORIIDCAZHJP-UHFFFAOYSA-N
XLogP4.24
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.24
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze [2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate?
The IUPAC name of [2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate (CID 8652558) is [2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate.
What is the SMILES notation for [2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate?
The canonical SMILES for [2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate is O=C(COC(=O)c1cc(F)c(Cl)cc1Cl)Nc1ccnn1C1CCCC1.
What is the InChIKey of [2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate?
The InChIKey is FOEORIIDCAZHJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2FN3O3/c18-12-8-13(19)14(20)7-11(12)17(25)26-9-16(24)22-15-5-6-21-23(15)10-3-1-2-4-10/h5-8,10H,1-4,9H2,(H,22,24).
What are the key properties of [2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate?
[2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate has a molecular weight of 400.24 g/mol, XLogP of 4.24, 5 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] 2,4-dichloro-5-fluorobenzoate is sourced from PubChem (CID 8652558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).