[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 2-(4-chloro-3-nitrobenzoyl)benzoate

C22H15ClN4O5S — CID 55817839

IUPAC[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 2-(4-chloro-3-nitrobenzoyl)benzoate
SMILESCn1cc(-c2nc(COC(=O)c3ccccc3C(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cs2)cn1
InChIInChI=1S/C22H15ClN4O5S/c1-26-10-14(9-24-26)21-25-15(12-33-21)11-32-22(29)17-5-3-2-4-16(17)20(28)13-6-7-18(23)19(8-13)27(30)31/h2-10,12H,11H2,1H3
InChIKeyFZZCBQMGYHAKDP-UHFFFAOYSA-N
MW482.91 g/mol
LogP4.69
Rot. Bonds7

About [2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 2-(4-chloro-3-nitrobenzoyl)benzoate

[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 2-(4-chloro-3-nitrobenzoyl)benzoate (PubChem CID 55817839) has the molecular formula C22H15ClN4O5S and a molecular weight of 482.91 g/mol. Its IUPAC name is [2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 2-(4-chloro-3-nitrobenzoyl)benzoate.

Molecular Properties

Compound Name[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 2-(4-chloro-3-nitrobenzoyl)benzoate
PubChem CID55817839
Molecular FormulaC22H15ClN4O5S
Molecular Weight482.91 g/mol
Exact Mass482.05
IUPAC Name[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 2-(4-chloro-3-nitrobenzoyl)benzoate
SMILESCn1cc(-c2nc(COC(=O)c3ccccc3C(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cs2)cn1
InChIInChI=1S/C22H15ClN4O5S/c1-26-10-14(9-24-26)21-25-15(12-33-21)11-32-22(29)17-5-3-2-4-16(17)20(28)13-6-7-18(23)19(8-13)27(30)31/h2-10,12H,11H2,1H3
InChIKeyFZZCBQMGYHAKDP-UHFFFAOYSA-N
XLogP4.69
TPSA117.22 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.91
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-[[2-(4-chloro-3-nitrobenzoyl)benzoyl]oxymethyl]furan-2-carboxylate
CID 2616792
[2-(azepan-1-yl)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 2122560
[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 55818214
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-chloro-5-nitrobenzoate
CID 7813594
[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 55817897
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-methyl-3-nitrobenzoate
CID 7795094
(2-phenyl-1,3-thiazol-4-yl)methyl 3-methyl-4-nitrobenzoate
CID 8629207
[1-(difluoromethyl)benzimidazol-2-yl]methyl 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 16624732
[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 2-fluoro-5-(methylsulfamoyl)benzoate
CID 55817809
(2-phenyl-1,3-thiazol-4-yl)methyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 2082955
[2-(2,5-dichlorophenyl)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 23882207
[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-methoxy-3-nitrobenzoate
CID 8708451

Frequently Asked Questions

What is the IUPAC name of [2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 2-(4-chloro-3-nitrobenzoyl)benzoate?
The IUPAC name of [2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 2-(4-chloro-3-nitrobenzoyl)benzoate (CID 55817839) is [2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 2-(4-chloro-3-nitrobenzoyl)benzoate.
What is the SMILES notation for [2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 2-(4-chloro-3-nitrobenzoyl)benzoate?
The canonical SMILES for [2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 2-(4-chloro-3-nitrobenzoyl)benzoate is Cn1cc(-c2nc(COC(=O)c3ccccc3C(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cs2)cn1.
What is the InChIKey of [2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 2-(4-chloro-3-nitrobenzoyl)benzoate?
The InChIKey is FZZCBQMGYHAKDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN4O5S/c1-26-10-14(9-24-26)21-25-15(12-33-21)11-32-22(29)17-5-3-2-4-16(17)20(28)13-6-7-18(23)19(8-13)27(30)31/h2-10,12H,11H2,1H3.
What are the key properties of [2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 2-(4-chloro-3-nitrobenzoyl)benzoate?
[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 2-(4-chloro-3-nitrobenzoyl)benzoate has a molecular weight of 482.91 g/mol, XLogP of 4.69, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 2-(4-chloro-3-nitrobenzoyl)benzoate is sourced from PubChem (CID 55817839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).