[2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] 4-chloro-2-fluorobenzoate

C17H17ClFN3O3 — CID 8664233

IUPAC[2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] 4-chloro-2-fluorobenzoate
SMILESO=C(COC(=O)c1ccc(Cl)cc1F)Nc1ccnn1C1CCCC1
InChIInChI=1S/C17H17ClFN3O3/c18-11-5-6-13(14(19)9-11)17(24)25-10-16(23)21-15-7-8-20-22(15)12-3-1-2-4-12/h5-9,12H,1-4,10H2,(H,21,23)
InChIKeySCMXAABMACARER-UHFFFAOYSA-N
MW365.79 g/mol
LogP3.59
Rot. Bonds5

About [2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] 4-chloro-2-fluorobenzoate

[2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] 4-chloro-2-fluorobenzoate (PubChem CID 8664233) has the molecular formula C17H17ClFN3O3 and a molecular weight of 365.79 g/mol. Its IUPAC name is [2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] 4-chloro-2-fluorobenzoate.

Molecular Properties

Compound Name[2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] 4-chloro-2-fluorobenzoate
PubChem CID8664233
Molecular FormulaC17H17ClFN3O3
Molecular Weight365.79 g/mol
Exact Mass365.09
IUPAC Name[2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] 4-chloro-2-fluorobenzoate
SMILESO=C(COC(=O)c1ccc(Cl)cc1F)Nc1ccnn1C1CCCC1
InChIInChI=1S/C17H17ClFN3O3/c18-11-5-6-13(14(19)9-11)17(24)25-10-16(23)21-15-7-8-20-22(15)12-3-1-2-4-12/h5-9,12H,1-4,10H2,(H,21,23)
InChIKeySCMXAABMACARER-UHFFFAOYSA-N
XLogP3.59
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.79
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] 4-chloro-2-fluorobenzoate?
The IUPAC name of [2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] 4-chloro-2-fluorobenzoate (CID 8664233) is [2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] 4-chloro-2-fluorobenzoate.
What is the SMILES notation for [2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] 4-chloro-2-fluorobenzoate?
The canonical SMILES for [2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] 4-chloro-2-fluorobenzoate is O=C(COC(=O)c1ccc(Cl)cc1F)Nc1ccnn1C1CCCC1.
What is the InChIKey of [2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] 4-chloro-2-fluorobenzoate?
The InChIKey is SCMXAABMACARER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFN3O3/c18-11-5-6-13(14(19)9-11)17(24)25-10-16(23)21-15-7-8-20-22(15)12-3-1-2-4-12/h5-9,12H,1-4,10H2,(H,21,23).
What are the key properties of [2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] 4-chloro-2-fluorobenzoate?
[2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] 4-chloro-2-fluorobenzoate has a molecular weight of 365.79 g/mol, XLogP of 3.59, 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] 4-chloro-2-fluorobenzoate is sourced from PubChem (CID 8664233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).