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

C22H17ClN4O6 — CID 40809738

IUPAC[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4-amino-3-nitrobenzoate
SMILESNc1ccc(C(=O)OCC(=O)N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccco2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H17ClN4O6/c23-15-6-3-13(4-7-15)17-11-19(20-2-1-9-32-20)26(25-17)21(28)12-33-22(29)14-5-8-16(24)18(10-14)27(30)31/h1-10,19H,11-12,24H2/t19-/m0/s1
InChIKeyFJRNQSBSQOGYQE-IBGZPJMESA-N
MW468.85 g/mol
LogP3.96
Rot. Bonds6

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

[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4-amino-3-nitrobenzoate (PubChem CID 40809738) has the molecular formula C22H17ClN4O6 and a molecular weight of 468.85 g/mol. Its IUPAC name is [2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4-amino-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4-amino-3-nitrobenzoate
PubChem CID40809738
Molecular FormulaC22H17ClN4O6
Molecular Weight468.85 g/mol
Exact Mass468.08
IUPAC Name[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4-amino-3-nitrobenzoate
SMILESNc1ccc(C(=O)OCC(=O)N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccco2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H17ClN4O6/c23-15-6-3-13(4-7-15)17-11-19(20-2-1-9-32-20)26(25-17)21(28)12-33-22(29)14-5-8-16(24)18(10-14)27(30)31/h1-10,19H,11-12,24H2/t19-/m0/s1
InChIKeyFJRNQSBSQOGYQE-IBGZPJMESA-N
XLogP3.96
TPSA141.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.85
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 98415281
[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4-amino-3-methylsulfanylbenzoate
CID 40798203
[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-chloropyridine-4-carboxylate
CID 41169406
[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4-[(carbamoylamino)methyl]benzoate
CID 55338795
[2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 41101784
[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 25387516
[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] thiophene-2-carboxylate
CID 16524163
[2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3,4-difluorobenzoate
CID 55375837
[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 40950158
[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
CID 3902467
[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-methoxybenzoate
CID 16540321

Frequently Asked Questions

What is the IUPAC name of [2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4-amino-3-nitrobenzoate?
The IUPAC name of [2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4-amino-3-nitrobenzoate (CID 40809738) is [2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4-amino-3-nitrobenzoate.
What is the SMILES notation for [2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4-amino-3-nitrobenzoate?
The canonical SMILES for [2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4-amino-3-nitrobenzoate is Nc1ccc(C(=O)OCC(=O)N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccco2)cc1[N+](=O)[O-].
What is the InChIKey of [2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4-amino-3-nitrobenzoate?
The InChIKey is FJRNQSBSQOGYQE-IBGZPJMESA-N. The full InChI is InChI=1S/C22H17ClN4O6/c23-15-6-3-13(4-7-15)17-11-19(20-2-1-9-32-20)26(25-17)21(28)12-33-22(29)14-5-8-16(24)18(10-14)27(30)31/h1-10,19H,11-12,24H2/t19-/m0/s1.
What are the key properties of [2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4-amino-3-nitrobenzoate?
[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4-amino-3-nitrobenzoate has a molecular weight of 468.85 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4-amino-3-nitrobenzoate is sourced from PubChem (CID 40809738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).