[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4-chloro-2-[(4-fluorobenzoyl)amino]benzoate

C29H20Cl2FN3O5 — CID 23800585

IUPAC[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4-chloro-2-[(4-fluorobenzoyl)amino]benzoate
SMILESO=C(Nc1cc(Cl)ccc1C(=O)OCC(=O)N1N=C(c2ccc(Cl)cc2)CC1c1ccco1)c1ccc(F)cc1
InChIInChI=1S/C29H20Cl2FN3O5/c30-19-7-3-17(4-8-19)23-15-25(26-2-1-13-39-26)35(34-23)27(36)16-40-29(38)22-12-9-20(31)14-24(22)33-28(37)18-5-10-21(32)11-6-18/h1-14,25H,15-16H2,(H,33,37)
InChIKeyWZBKXNWASZWRPV-UHFFFAOYSA-N
MW580.40 g/mol
LogP6.51
Rot. Bonds7

About [2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4-chloro-2-[(4-fluorobenzoyl)amino]benzoate

[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4-chloro-2-[(4-fluorobenzoyl)amino]benzoate (PubChem CID 23800585) has the molecular formula C29H20Cl2FN3O5 and a molecular weight of 580.40 g/mol. Its IUPAC name is [2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4-chloro-2-[(4-fluorobenzoyl)amino]benzoate.

Molecular Properties

Compound Name[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4-chloro-2-[(4-fluorobenzoyl)amino]benzoate
PubChem CID23800585
Molecular FormulaC29H20Cl2FN3O5
Molecular Weight580.40 g/mol
Exact Mass579.08
IUPAC Name[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4-chloro-2-[(4-fluorobenzoyl)amino]benzoate
SMILESO=C(Nc1cc(Cl)ccc1C(=O)OCC(=O)N1N=C(c2ccc(Cl)cc2)CC1c1ccco1)c1ccc(F)cc1
InChIInChI=1S/C29H20Cl2FN3O5/c30-19-7-3-17(4-8-19)23-15-25(26-2-1-13-39-26)35(34-23)27(36)16-40-29(38)22-12-9-20(31)14-24(22)33-28(37)18-5-10-21(32)11-6-18/h1-14,25H,15-16H2,(H,33,37)
InChIKeyWZBKXNWASZWRPV-UHFFFAOYSA-N
XLogP6.51
TPSA101.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.40
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate
CID 25388355
[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
CID 26859964
[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
CID 3902467
[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-methoxybenzoate
CID 16540321
[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] 4-amino-3-methylsulfanylbenzoate
CID 40798203
[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4-[(carbamoylamino)methyl]benzoate
CID 55338795
[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 25378466
[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 41124222
[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate
CID 4273295
[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 40809738
[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] thiophene-2-carboxylate
CID 16524163

Frequently Asked Questions

What is the IUPAC name of [2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4-chloro-2-[(4-fluorobenzoyl)amino]benzoate?
The IUPAC name of [2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4-chloro-2-[(4-fluorobenzoyl)amino]benzoate (CID 23800585) is [2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4-chloro-2-[(4-fluorobenzoyl)amino]benzoate.
What is the SMILES notation for [2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4-chloro-2-[(4-fluorobenzoyl)amino]benzoate?
The canonical SMILES for [2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4-chloro-2-[(4-fluorobenzoyl)amino]benzoate is O=C(Nc1cc(Cl)ccc1C(=O)OCC(=O)N1N=C(c2ccc(Cl)cc2)CC1c1ccco1)c1ccc(F)cc1.
What is the InChIKey of [2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4-chloro-2-[(4-fluorobenzoyl)amino]benzoate?
The InChIKey is WZBKXNWASZWRPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20Cl2FN3O5/c30-19-7-3-17(4-8-19)23-15-25(26-2-1-13-39-26)35(34-23)27(36)16-40-29(38)22-12-9-20(31)14-24(22)33-28(37)18-5-10-21(32)11-6-18/h1-14,25H,15-16H2,(H,33,37).
What are the key properties of [2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4-chloro-2-[(4-fluorobenzoyl)amino]benzoate?
[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4-chloro-2-[(4-fluorobenzoyl)amino]benzoate has a molecular weight of 580.40 g/mol, XLogP of 6.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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] 4-chloro-2-[(4-fluorobenzoyl)amino]benzoate is sourced from PubChem (CID 23800585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).