(3,3-dimethyl-2-oxobutyl) 2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetate

C23H23N3O5 — CID 8973770

IUPAC(3,3-dimethyl-2-oxobutyl) 2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetate
SMILESCC(C)(C)C(=O)COC(=O)Cc1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H23N3O5/c1-23(2,3)20(27)15-31-21(28)13-17-14-25(18-7-5-4-6-8-18)24-22(17)16-9-11-19(12-10-16)26(29)30/h4-12,14H,13,15H2,1-3H3
InChIKeyVJEJLYUDMRSWCV-UHFFFAOYSA-N
MW421.45 g/mol
LogP4.15
Rot. Bonds7

About (3,3-dimethyl-2-oxobutyl) 2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetate

(3,3-dimethyl-2-oxobutyl) 2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetate (PubChem CID 8973770) has the molecular formula C23H23N3O5 and a molecular weight of 421.45 g/mol. Its IUPAC name is (3,3-dimethyl-2-oxobutyl) 2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetate.

Molecular Properties

Compound Name(3,3-dimethyl-2-oxobutyl) 2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetate
PubChem CID8973770
Molecular FormulaC23H23N3O5
Molecular Weight421.45 g/mol
Exact Mass421.16
IUPAC Name(3,3-dimethyl-2-oxobutyl) 2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetate
SMILESCC(C)(C)C(=O)COC(=O)Cc1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H23N3O5/c1-23(2,3)20(27)15-31-21(28)13-17-14-25(18-7-5-4-6-8-18)24-22(17)16-9-11-19(12-10-16)26(29)30/h4-12,14H,13,15H2,1-3H3
InChIKeyVJEJLYUDMRSWCV-UHFFFAOYSA-N
XLogP4.15
TPSA104.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 54.15
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

4-(fluoromethyl)-3-(4-nitrophenyl)-1-phenylpyrazole
CID 122229636
N-(3-methoxypropyl)-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide
CID 34974205
2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-1-(1-oxo-1,4-thiazinan-4-yl)ethanone
CID 56543664
N-(3-acetamidophenyl)-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide
CID 34756945
2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 24668182
(3,3-dimethyl-2-oxobutyl) 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate
CID 7842156
2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-N-(4-phenoxybutyl)acetamide
CID 24552419
N-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide
CID 32939739
N-ethyl-N-[(4-methoxyphenyl)methyl]-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide
CID 55593643
N-[(4-ethoxyphenyl)methyl]-N-methyl-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide
CID 24546593
N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide
CID 56544112
2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-N-pyridin-3-ylacetamide
CID 26422896

Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyl-2-oxobutyl) 2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetate?
The IUPAC name of (3,3-dimethyl-2-oxobutyl) 2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetate (CID 8973770) is (3,3-dimethyl-2-oxobutyl) 2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetate.
What is the SMILES notation for (3,3-dimethyl-2-oxobutyl) 2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetate?
The canonical SMILES for (3,3-dimethyl-2-oxobutyl) 2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetate is CC(C)(C)C(=O)COC(=O)Cc1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (3,3-dimethyl-2-oxobutyl) 2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetate?
The InChIKey is VJEJLYUDMRSWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O5/c1-23(2,3)20(27)15-31-21(28)13-17-14-25(18-7-5-4-6-8-18)24-22(17)16-9-11-19(12-10-16)26(29)30/h4-12,14H,13,15H2,1-3H3.
What are the key properties of (3,3-dimethyl-2-oxobutyl) 2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetate?
(3,3-dimethyl-2-oxobutyl) 2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetate has a molecular weight of 421.45 g/mol, XLogP of 4.15, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-2-oxobutyl) 2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetate is sourced from PubChem (CID 8973770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).