2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide

C22H20N6O3S — CID 24668182

IUPAC2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCC(C)c1nnc(NC(=O)Cc2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C22H20N6O3S/c1-14(2)21-24-25-22(32-21)23-19(29)12-16-13-27(17-6-4-3-5-7-17)26-20(16)15-8-10-18(11-9-15)28(30)31/h3-11,13-14H,12H2,1-2H3,(H,23,25,29)
InChIKeyPZLRXHYTMAJLFT-UHFFFAOYSA-N
MW448.51 g/mol
LogP4.60
Rot. Bonds7

About 2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide

2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 24668182) has the molecular formula C22H20N6O3S and a molecular weight of 448.51 g/mol. Its IUPAC name is 2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide
PubChem CID24668182
Molecular FormulaC22H20N6O3S
Molecular Weight448.51 g/mol
Exact Mass448.13
IUPAC Name2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCC(C)c1nnc(NC(=O)Cc2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C22H20N6O3S/c1-14(2)21-24-25-22(32-21)23-19(29)12-16-13-27(17-6-4-3-5-7-17)26-20(16)15-8-10-18(11-9-15)28(30)31/h3-11,13-14H,12H2,1-2H3,(H,23,25,29)
InChIKeyPZLRXHYTMAJLFT-UHFFFAOYSA-N
XLogP4.60
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-acetamidophenyl)-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide
CID 34756945
2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-N-pyridin-3-ylacetamide
CID 26422896
N-(3-methoxypropyl)-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide
CID 34974205
N-(2-methyl-3-piperidin-1-ylpropyl)-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide
CID 55982904
N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide
CID 56544112
N-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide
CID 32939739
4-(fluoromethyl)-3-(4-nitrophenyl)-1-phenylpyrazole
CID 122229636
2-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylamino]-1-phenylethanol
CID 112796140
N-[5-(1,3-benzothiazol-2-yl)-3-pyridinyl]-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide
CID 166325141
(3,3-dimethyl-2-oxobutyl) 2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetate
CID 8973770
2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-N-(4-phenoxybutyl)acetamide
CID 24552419
2-(4-nitrophenyl)sulfanyl-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]propanamide
CID 60604555

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide?
The IUPAC name of 2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide (CID 24668182) is 2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide.
What is the SMILES notation for 2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide?
The canonical SMILES for 2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide is CC(C)c1nnc(NC(=O)Cc2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)s1.
What is the InChIKey of 2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide?
The InChIKey is PZLRXHYTMAJLFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O3S/c1-14(2)21-24-25-22(32-21)23-19(29)12-16-13-27(17-6-4-3-5-7-17)26-20(16)15-8-10-18(11-9-15)28(30)31/h3-11,13-14H,12H2,1-2H3,(H,23,25,29).
What are the key properties of 2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide?
2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 448.51 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 24668182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).