(4-nitrophenyl)methyl 4-(4-ethyl-3,5-dimethylpyrazol-1-yl)benzoate

C21H21N3O4 — CID 50888368

IUPAC(4-nitrophenyl)methyl 4-(4-ethyl-3,5-dimethylpyrazol-1-yl)benzoate
SMILESCCc1c(C)nn(-c2ccc(C(=O)OCc3ccc([N+](=O)[O-])cc3)cc2)c1C
InChIInChI=1S/C21H21N3O4/c1-4-20-14(2)22-23(15(20)3)18-11-7-17(8-12-18)21(25)28-13-16-5-9-19(10-6-16)24(26)27/h5-12H,4,13H2,1-3H3
InChIKeyITTUXFHQXXHRMK-UHFFFAOYSA-N
MW379.42 g/mol
LogP4.32
Rot. Bonds6

About (4-nitrophenyl)methyl 4-(4-ethyl-3,5-dimethylpyrazol-1-yl)benzoate

(4-nitrophenyl)methyl 4-(4-ethyl-3,5-dimethylpyrazol-1-yl)benzoate (PubChem CID 50888368) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 4-(4-ethyl-3,5-dimethylpyrazol-1-yl)benzoate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 4-(4-ethyl-3,5-dimethylpyrazol-1-yl)benzoate
PubChem CID50888368
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name(4-nitrophenyl)methyl 4-(4-ethyl-3,5-dimethylpyrazol-1-yl)benzoate
SMILESCCc1c(C)nn(-c2ccc(C(=O)OCc3ccc([N+](=O)[O-])cc3)cc2)c1C
InChIInChI=1S/C21H21N3O4/c1-4-20-14(2)22-23(15(20)3)18-11-7-17(8-12-18)21(25)28-13-16-5-9-19(10-6-16)24(26)27/h5-12H,4,13H2,1-3H3
InChIKeyITTUXFHQXXHRMK-UHFFFAOYSA-N
XLogP4.32
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(4-nitrophenyl)methyl 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate
CID 9063853
ethyl 4-[3,5-dimethyl-4-(methylaminomethyl)pyrazol-1-yl]benzoate
CID 84760313
4-[(4-nitrobenzoyl)oxymethyl]benzoic acid
CID 126210852
(4-tert-butylphenyl)methyl 4-nitrobenzoate
CID 976076
benzyl 2-chloro-5-(4-ethyl-3,5-dimethylpyrazol-1-yl)benzoate
CID 50888343
(4-nitrophenyl)methyl 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 2410197
(4-nitrophenyl)methyl 4-phenylbenzoate
CID 2418222
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate
CID 71905357
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(4-nitrophenyl)methyl]acetamide
CID 25106305
(4-nitrophenyl)methyl 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 3524806
ethyl 3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylcarbamoyl]-5-nitrobenzoate
CID 46613025
(4-nitrophenyl)methyl 4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 126182377

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 4-(4-ethyl-3,5-dimethylpyrazol-1-yl)benzoate?
The IUPAC name of (4-nitrophenyl)methyl 4-(4-ethyl-3,5-dimethylpyrazol-1-yl)benzoate (CID 50888368) is (4-nitrophenyl)methyl 4-(4-ethyl-3,5-dimethylpyrazol-1-yl)benzoate.
What is the SMILES notation for (4-nitrophenyl)methyl 4-(4-ethyl-3,5-dimethylpyrazol-1-yl)benzoate?
The canonical SMILES for (4-nitrophenyl)methyl 4-(4-ethyl-3,5-dimethylpyrazol-1-yl)benzoate is CCc1c(C)nn(-c2ccc(C(=O)OCc3ccc([N+](=O)[O-])cc3)cc2)c1C.
What is the InChIKey of (4-nitrophenyl)methyl 4-(4-ethyl-3,5-dimethylpyrazol-1-yl)benzoate?
The InChIKey is ITTUXFHQXXHRMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-4-20-14(2)22-23(15(20)3)18-11-7-17(8-12-18)21(25)28-13-16-5-9-19(10-6-16)24(26)27/h5-12H,4,13H2,1-3H3.
What are the key properties of (4-nitrophenyl)methyl 4-(4-ethyl-3,5-dimethylpyrazol-1-yl)benzoate?
(4-nitrophenyl)methyl 4-(4-ethyl-3,5-dimethylpyrazol-1-yl)benzoate has a molecular weight of 379.42 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 4-(4-ethyl-3,5-dimethylpyrazol-1-yl)benzoate is sourced from PubChem (CID 50888368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).