N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-2-(4-nitrophenyl)acetamide

C19H20N4O3S — CID 122264666

IUPACN-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-2-(4-nitrophenyl)acetamide
SMILESCc1cc(C)n(C(CNC(=O)Cc2ccc([N+](=O)[O-])cc2)c2cccs2)n1
InChIInChI=1S/C19H20N4O3S/c1-13-10-14(2)22(21-13)17(18-4-3-9-27-18)12-20-19(24)11-15-5-7-16(8-6-15)23(25)26/h3-10,17H,11-12H2,1-2H3,(H,20,24)
InChIKeyFCQOMIQLTZNHGF-UHFFFAOYSA-N
MW384.46 g/mol
LogP3.42
Rot. Bonds7

About N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-2-(4-nitrophenyl)acetamide

N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-2-(4-nitrophenyl)acetamide (PubChem CID 122264666) has the molecular formula C19H20N4O3S and a molecular weight of 384.46 g/mol. Its IUPAC name is N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-2-(4-nitrophenyl)acetamide.

Molecular Properties

Compound NameN-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-2-(4-nitrophenyl)acetamide
PubChem CID122264666
Molecular FormulaC19H20N4O3S
Molecular Weight384.46 g/mol
Exact Mass384.13
IUPAC NameN-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-2-(4-nitrophenyl)acetamide
SMILESCc1cc(C)n(C(CNC(=O)Cc2ccc([N+](=O)[O-])cc2)c2cccs2)n1
InChIInChI=1S/C19H20N4O3S/c1-13-10-14(2)22(21-13)17(18-4-3-9-27-18)12-20-19(24)11-15-5-7-16(8-6-15)23(25)26/h3-10,17H,11-12H2,1-2H3,(H,20,24)
InChIKeyFCQOMIQLTZNHGF-UHFFFAOYSA-N
XLogP3.42
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.42
H-Bond Donors ≤ 51
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

2-chloro-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-4-nitrobenzamide
CID 122264706
(E)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 122264693
N'-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-N-[(4-methylphenyl)methyl]oxamide
CID 122264923
1-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-3-propan-2-ylurea
CID 122264987
3-(2-bromophenyl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]propanamide
CID 122264757
2,5-dichloro-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]benzamide
CID 122264689
3-cyano-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]benzamide
CID 122264606
N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-2-(2-methoxyphenoxy)acetamide
CID 122264672
N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-N'-phenyloxamide
CID 122264911
N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-N'-(4-methylphenyl)oxamide
CID 122264916
1-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-3-(2-methylphenyl)urea
CID 122244384
1-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-3-(3-phenylpropyl)urea
CID 122265009

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-2-(4-nitrophenyl)acetamide?
The IUPAC name of N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-2-(4-nitrophenyl)acetamide (CID 122264666) is N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-2-(4-nitrophenyl)acetamide.
What is the SMILES notation for N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-2-(4-nitrophenyl)acetamide?
The canonical SMILES for N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-2-(4-nitrophenyl)acetamide is Cc1cc(C)n(C(CNC(=O)Cc2ccc([N+](=O)[O-])cc2)c2cccs2)n1.
What is the InChIKey of N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-2-(4-nitrophenyl)acetamide?
The InChIKey is FCQOMIQLTZNHGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3S/c1-13-10-14(2)22(21-13)17(18-4-3-9-27-18)12-20-19(24)11-15-5-7-16(8-6-15)23(25)26/h3-10,17H,11-12H2,1-2H3,(H,20,24).
What are the key properties of N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-2-(4-nitrophenyl)acetamide?
N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-2-(4-nitrophenyl)acetamide has a molecular weight of 384.46 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-2-(4-nitrophenyl)acetamide is sourced from PubChem (CID 122264666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).