[2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate

C17H16ClF2N3O3 — CID 8752913

IUPAC[2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
SMILESO=C(COC(=O)c1cc(F)c(F)cc1Cl)Nc1ccnn1C1CCCC1
InChIInChI=1S/C17H16ClF2N3O3/c18-12-8-14(20)13(19)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)
InChIKeyBCADNZMNKRUGST-UHFFFAOYSA-N
MW383.78 g/mol
LogP3.73
Rot. Bonds5

About [2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate

[2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate (PubChem CID 8752913) has the molecular formula C17H16ClF2N3O3 and a molecular weight of 383.78 g/mol. Its IUPAC name is [2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate.

Molecular Properties

Compound Name[2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
PubChem CID8752913
Molecular FormulaC17H16ClF2N3O3
Molecular Weight383.78 g/mol
Exact Mass383.08
IUPAC Name[2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
SMILESO=C(COC(=O)c1cc(F)c(F)cc1Cl)Nc1ccnn1C1CCCC1
InChIInChI=1S/C17H16ClF2N3O3/c18-12-8-14(20)13(19)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)
InChIKeyBCADNZMNKRUGST-UHFFFAOYSA-N
XLogP3.73
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.78
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate?
The IUPAC name of [2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate (CID 8752913) is [2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate.
What is the SMILES notation for [2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate?
The canonical SMILES for [2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate is O=C(COC(=O)c1cc(F)c(F)cc1Cl)Nc1ccnn1C1CCCC1.
What is the InChIKey of [2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate?
The InChIKey is BCADNZMNKRUGST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF2N3O3/c18-12-8-14(20)13(19)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-chloro-4,5-difluorobenzoate?
[2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate has a molecular weight of 383.78 g/mol, XLogP of 3.73, 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-chloro-4,5-difluorobenzoate is sourced from PubChem (CID 8752913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).