[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-[(3,4-dimethoxybenzoyl)amino]acetate

C26H24ClN3O7 — CID 4626420

IUPAC[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-[(3,4-dimethoxybenzoyl)amino]acetate
SMILESCOc1ccc(C(=O)NCC(=O)OCC(=O)N2N=C(c3ccc(Cl)cc3)CC2c2ccco2)cc1OC
InChIInChI=1S/C26H24ClN3O7/c1-34-22-10-7-17(12-23(22)35-2)26(33)28-14-25(32)37-15-24(31)30-20(21-4-3-11-36-21)13-19(29-30)16-5-8-18(27)9-6-16/h3-12,20H,13-15H2,1-2H3,(H,28,33)
InChIKeyKEFFGNCGFQKDAH-UHFFFAOYSA-N
MW525.95 g/mol
LogP3.60
Rot. Bonds9

About [2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-[(3,4-dimethoxybenzoyl)amino]acetate

[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-[(3,4-dimethoxybenzoyl)amino]acetate (PubChem CID 4626420) has the molecular formula C26H24ClN3O7 and a molecular weight of 525.95 g/mol. Its IUPAC name is [2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-[(3,4-dimethoxybenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-[(3,4-dimethoxybenzoyl)amino]acetate
PubChem CID4626420
Molecular FormulaC26H24ClN3O7
Molecular Weight525.95 g/mol
Exact Mass525.13
IUPAC Name[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-[(3,4-dimethoxybenzoyl)amino]acetate
SMILESCOc1ccc(C(=O)NCC(=O)OCC(=O)N2N=C(c3ccc(Cl)cc3)CC2c2ccco2)cc1OC
InChIInChI=1S/C26H24ClN3O7/c1-34-22-10-7-17(12-23(22)35-2)26(33)28-14-25(32)37-15-24(31)30-20(21-4-3-11-36-21)13-19(29-30)16-5-8-18(27)9-6-16/h3-12,20H,13-15H2,1-2H3,(H,28,33)
InChIKeyKEFFGNCGFQKDAH-UHFFFAOYSA-N
XLogP3.60
TPSA119.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.95
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-[(3,4-dimethoxybenzoyl)amino]acetate?
The IUPAC name of [2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-[(3,4-dimethoxybenzoyl)amino]acetate (CID 4626420) is [2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-[(3,4-dimethoxybenzoyl)amino]acetate.
What is the SMILES notation for [2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-[(3,4-dimethoxybenzoyl)amino]acetate?
The canonical SMILES for [2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-[(3,4-dimethoxybenzoyl)amino]acetate is COc1ccc(C(=O)NCC(=O)OCC(=O)N2N=C(c3ccc(Cl)cc3)CC2c2ccco2)cc1OC.
What is the InChIKey of [2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-[(3,4-dimethoxybenzoyl)amino]acetate?
The InChIKey is KEFFGNCGFQKDAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O7/c1-34-22-10-7-17(12-23(22)35-2)26(33)28-14-25(32)37-15-24(31)30-20(21-4-3-11-36-21)13-19(29-30)16-5-8-18(27)9-6-16/h3-12,20H,13-15H2,1-2H3,(H,28,33).
What are the key properties of [2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-[(3,4-dimethoxybenzoyl)amino]acetate?
[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-[(3,4-dimethoxybenzoyl)amino]acetate has a molecular weight of 525.95 g/mol, XLogP of 3.60, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-[(3,4-dimethoxybenzoyl)amino]acetate is sourced from PubChem (CID 4626420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).