(2-methoxy-5-nitrophenyl)methyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate

C21H21N3O5 — CID 55402916

IUPAC(2-methoxy-5-nitrophenyl)methyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
SMILESCOc1ccc([N+](=O)[O-])cc1COC(=O)Cc1c(C)nn(-c2ccccc2)c1C
InChIInChI=1S/C21H21N3O5/c1-14-19(15(2)23(22-14)17-7-5-4-6-8-17)12-21(25)29-13-16-11-18(24(26)27)9-10-20(16)28-3/h4-11H,12-13H2,1-3H3
InChIKeyDKOAIDYYXXBVLN-UHFFFAOYSA-N
MW395.42 g/mol
LogP3.69
Rot. Bonds7

About (2-methoxy-5-nitrophenyl)methyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate

(2-methoxy-5-nitrophenyl)methyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate (PubChem CID 55402916) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is (2-methoxy-5-nitrophenyl)methyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate.

Molecular Properties

Compound Name(2-methoxy-5-nitrophenyl)methyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
PubChem CID55402916
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Name(2-methoxy-5-nitrophenyl)methyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
SMILESCOc1ccc([N+](=O)[O-])cc1COC(=O)Cc1c(C)nn(-c2ccccc2)c1C
InChIInChI=1S/C21H21N3O5/c1-14-19(15(2)23(22-14)17-7-5-4-6-8-17)12-21(25)29-13-16-11-18(24(26)27)9-10-20(16)28-3/h4-11H,12-13H2,1-3H3
InChIKeyDKOAIDYYXXBVLN-UHFFFAOYSA-N
XLogP3.69
TPSA96.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(2-methoxy-5-nitroanilino)acetamide
CID 33174022
[1-(2-methoxy-5-nitrophenyl)-3,5-dimethylpyrazol-4-yl]methanamine
CID 84760269
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
CID 55402901
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(4-nitrophenyl)methyl]acetamide
CID 25106305
(5-acetyl-2-methoxyphenyl)methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 4783540
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 38117210
2-(2,5-dimethoxyphenyl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylacetamide
CID 78807072
ethyl 3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylcarbamoyl]-5-nitrobenzoate
CID 46613025
5-[(2-chloro-5-nitrophenoxy)methyl]-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]furan-2-carboxamide
CID 19459474
1-[(2-chloro-4-nitrophenoxy)methyl]-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]pyrazole-3-carboxamide
CID 19276749
(2,5-dimethoxyphenyl)methyl 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 8879677
3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1-phenyl-1,2,4-triazole
CID 42493250

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-5-nitrophenyl)methyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate?
The IUPAC name of (2-methoxy-5-nitrophenyl)methyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate (CID 55402916) is (2-methoxy-5-nitrophenyl)methyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate.
What is the SMILES notation for (2-methoxy-5-nitrophenyl)methyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate?
The canonical SMILES for (2-methoxy-5-nitrophenyl)methyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate is COc1ccc([N+](=O)[O-])cc1COC(=O)Cc1c(C)nn(-c2ccccc2)c1C.
What is the InChIKey of (2-methoxy-5-nitrophenyl)methyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate?
The InChIKey is DKOAIDYYXXBVLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-14-19(15(2)23(22-14)17-7-5-4-6-8-17)12-21(25)29-13-16-11-18(24(26)27)9-10-20(16)28-3/h4-11H,12-13H2,1-3H3.
What are the key properties of (2-methoxy-5-nitrophenyl)methyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate?
(2-methoxy-5-nitrophenyl)methyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate has a molecular weight of 395.42 g/mol, XLogP of 3.69, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-5-nitrophenyl)methyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate is sourced from PubChem (CID 55402916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).