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

C25H22ClN3O6 — CID 42963756

IUPAC[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-[(3-methoxybenzoyl)amino]acetate
SMILESCOc1cccc(C(=O)NCC(=O)OCC(=O)N2N=C(c3ccc(Cl)cc3)CC2c2ccco2)c1
InChIInChI=1S/C25H22ClN3O6/c1-33-19-5-2-4-17(12-19)25(32)27-14-24(31)35-15-23(30)29-21(22-6-3-11-34-22)13-20(28-29)16-7-9-18(26)10-8-16/h2-12,21H,13-15H2,1H3,(H,27,32)
InChIKeySGKZYALNCALMES-UHFFFAOYSA-N
MW495.92 g/mol
LogP3.59
Rot. Bonds8

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

[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-[(3-methoxybenzoyl)amino]acetate (PubChem CID 42963756) has the molecular formula C25H22ClN3O6 and a molecular weight of 495.92 g/mol. Its IUPAC name is [2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-[(3-methoxybenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-[(3-methoxybenzoyl)amino]acetate
PubChem CID42963756
Molecular FormulaC25H22ClN3O6
Molecular Weight495.92 g/mol
Exact Mass495.12
IUPAC Name[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-[(3-methoxybenzoyl)amino]acetate
SMILESCOc1cccc(C(=O)NCC(=O)OCC(=O)N2N=C(c3ccc(Cl)cc3)CC2c2ccco2)c1
InChIInChI=1S/C25H22ClN3O6/c1-33-19-5-2-4-17(12-19)25(32)27-14-24(31)35-15-23(30)29-21(22-6-3-11-34-22)13-20(28-29)16-7-9-18(26)10-8-16/h2-12,21H,13-15H2,1H3,(H,27,32)
InChIKeySGKZYALNCALMES-UHFFFAOYSA-N
XLogP3.59
TPSA110.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.92
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-[(3-methoxybenzoyl)amino]acetate
CID 46791506
2-(3-chlorophenoxy)-1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 7818938
[2-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 16523593
1-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(3-methylphenoxy)ethanone
CID 7788818
[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-methoxybenzoate
CID 16540321
[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate
CID 5016794
[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-methylbut-2-enoate
CID 18273285
2-[(E)-(4-chlorophenyl)methylideneamino]oxy-1-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 18281120
[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-chloropyridine-4-carboxylate
CID 41169406
[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 40950158
[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 25387516
[2-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] cyclopentanecarboxylate
CID 8020191

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-methoxybenzoyl)amino]acetate?
The IUPAC name of [2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-[(3-methoxybenzoyl)amino]acetate (CID 42963756) is [2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-[(3-methoxybenzoyl)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-methoxybenzoyl)amino]acetate?
The canonical SMILES for [2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-[(3-methoxybenzoyl)amino]acetate is COc1cccc(C(=O)NCC(=O)OCC(=O)N2N=C(c3ccc(Cl)cc3)CC2c2ccco2)c1.
What is the InChIKey of [2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-[(3-methoxybenzoyl)amino]acetate?
The InChIKey is SGKZYALNCALMES-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O6/c1-33-19-5-2-4-17(12-19)25(32)27-14-24(31)35-15-23(30)29-21(22-6-3-11-34-22)13-20(28-29)16-7-9-18(26)10-8-16/h2-12,21H,13-15H2,1H3,(H,27,32).
What are the key properties of [2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-[(3-methoxybenzoyl)amino]acetate?
[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-[(3-methoxybenzoyl)amino]acetate has a molecular weight of 495.92 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 7 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-methoxybenzoyl)amino]acetate is sourced from PubChem (CID 42963756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).