[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate

C18H18N4O5S — CID 7869570

IUPAC[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
SMILESCOc1ccc(-c2nc(COC(=O)Cn3nc(C)c([N+](=O)[O-])c3C)cs2)cc1
InChIInChI=1S/C18H18N4O5S/c1-11-17(22(24)25)12(2)21(20-11)8-16(23)27-9-14-10-28-18(19-14)13-4-6-15(26-3)7-5-13/h4-7,10H,8-9H2,1-3H3
InChIKeyCXKDMAKIECQOHE-UHFFFAOYSA-N
MW402.43 g/mol
LogP3.28
Rot. Bonds7

About [2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate

[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate (PubChem CID 7869570) has the molecular formula C18H18N4O5S and a molecular weight of 402.43 g/mol. Its IUPAC name is [2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate.

Molecular Properties

Compound Name[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
PubChem CID7869570
Molecular FormulaC18H18N4O5S
Molecular Weight402.43 g/mol
Exact Mass402.10
IUPAC Name[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
SMILESCOc1ccc(-c2nc(COC(=O)Cn3nc(C)c([N+](=O)[O-])c3C)cs2)cc1
InChIInChI=1S/C18H18N4O5S/c1-11-17(22(24)25)12(2)21(20-11)8-16(23)27-9-14-10-28-18(19-14)13-4-6-15(26-3)7-5-13/h4-7,10H,8-9H2,1-3H3
InChIKeyCXKDMAKIECQOHE-UHFFFAOYSA-N
XLogP3.28
TPSA109.38 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 53.28
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 4-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]oxymethyl]benzoate
CID 7869432
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-methyl-3-nitrobenzoate
CID 7795094
(4-tert-butylphenyl)methyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869257
[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 2530077
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2,3,4,5,6-pentamethylbenzoate
CID 7235569
2-(4-ethoxyphenoxy)ethyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869262
(3-bromophenyl)methyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7875383
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(3,4-dimethylphenyl)acetate
CID 8527252
2-(4-fluorophenoxy)ethyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869225
2-(5-bromo-2-methoxyphenyl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,3-thiazole
CID 18226999
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(4-chlorophenoxy)acetate
CID 7750797
(4-methoxyphenyl)methyl 2-(4-amino-3,5-dimethylpyrazol-1-yl)acetate
CID 61309101

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
The IUPAC name of [2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate (CID 7869570) is [2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate.
What is the SMILES notation for [2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
The canonical SMILES for [2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate is COc1ccc(-c2nc(COC(=O)Cn3nc(C)c([N+](=O)[O-])c3C)cs2)cc1.
What is the InChIKey of [2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
The InChIKey is CXKDMAKIECQOHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O5S/c1-11-17(22(24)25)12(2)21(20-11)8-16(23)27-9-14-10-28-18(19-14)13-4-6-15(26-3)7-5-13/h4-7,10H,8-9H2,1-3H3.
What are the key properties of [2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate has a molecular weight of 402.43 g/mol, XLogP of 3.28, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate is sourced from PubChem (CID 7869570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).