[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate

C22H17ClFN3O5 — CID 4856249

IUPAC[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate
SMILESCc1nn(-c2ccc(F)cc2)c(Cl)c1C=CC(=O)OCC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C22H17ClFN3O5/c1-13-17(22(23)27(26-13)16-5-2-14(24)3-6-16)7-9-21(29)30-11-20(28)25-15-4-8-18-19(10-15)32-12-31-18/h2-10H,11-12H2,1H3,(H,25,28)
InChIKeyQETLUJZEQFJKLB-UHFFFAOYSA-N
MW457.85 g/mol
LogP3.90
Rot. Bonds6

About [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate

[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate (PubChem CID 4856249) has the molecular formula C22H17ClFN3O5 and a molecular weight of 457.85 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate
PubChem CID4856249
Molecular FormulaC22H17ClFN3O5
Molecular Weight457.85 g/mol
Exact Mass457.08
IUPAC Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate
SMILESCc1nn(-c2ccc(F)cc2)c(Cl)c1C=CC(=O)OCC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C22H17ClFN3O5/c1-13-17(22(23)27(26-13)16-5-2-14(24)3-6-16)7-9-21(29)30-11-20(28)25-15-4-8-18-19(10-15)32-12-31-18/h2-10H,11-12H2,1H3,(H,25,28)
InChIKeyQETLUJZEQFJKLB-UHFFFAOYSA-N
XLogP3.90
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.85
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate (CID 4856249) is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate is Cc1nn(-c2ccc(F)cc2)c(Cl)c1C=CC(=O)OCC(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate?
The InChIKey is QETLUJZEQFJKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFN3O5/c1-13-17(22(23)27(26-13)16-5-2-14(24)3-6-16)7-9-21(29)30-11-20(28)25-15-4-8-18-19(10-15)32-12-31-18/h2-10H,11-12H2,1H3,(H,25,28).
What are the key properties of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate?
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate has a molecular weight of 457.85 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 4856249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).