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

C20H20N4O3S — CID 122264693

IUPAC(E)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESCc1cc(C)n(C(CNC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c2cccs2)n1
InChIInChI=1S/C20H20N4O3S/c1-14-12-15(2)23(22-14)18(19-4-3-11-28-19)13-21-20(25)10-7-16-5-8-17(9-6-16)24(26)27/h3-12,18H,13H2,1-2H3,(H,21,25)/b10-7+
InChIKeyAPZTVSUJCNAUIV-JXMROGBWSA-N
MW396.47 g/mol
LogP3.89
Rot. Bonds7

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

(E)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 122264693) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is (E)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-3-(4-nitrophenyl)prop-2-enamide
PubChem CID122264693
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC Name(E)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESCc1cc(C)n(C(CNC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c2cccs2)n1
InChIInChI=1S/C20H20N4O3S/c1-14-12-15(2)23(22-14)18(19-4-3-11-28-19)13-21-20(25)10-7-16-5-8-17(9-6-16)24(26)27/h3-12,18H,13H2,1-2H3,(H,21,25)/b10-7+
InChIKeyAPZTVSUJCNAUIV-JXMROGBWSA-N
XLogP3.89
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-2-(4-nitrophenyl)acetamide
CID 122264666
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]prop-2-enamide
CID 122264692
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-(furan-2-yl)ethyl]-3-thiophen-2-ylprop-2-enamide
CID 122244395
1-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-3-propan-2-ylurea
CID 122264987
1-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-3-(3-methylphenyl)urea
CID 122264994
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)methyl]oxamide
CID 122264923
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
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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-3-(4-nitrophenyl)prop-2-enamide (CID 122264693) is (E)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-3-(4-nitrophenyl)prop-2-enamide is Cc1cc(C)n(C(CNC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c2cccs2)n1.
What is the InChIKey of (E)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is APZTVSUJCNAUIV-JXMROGBWSA-N. The full InChI is InChI=1S/C20H20N4O3S/c1-14-12-15(2)23(22-14)18(19-4-3-11-28-19)13-21-20(25)10-7-16-5-8-17(9-6-16)24(26)27/h3-12,18H,13H2,1-2H3,(H,21,25)/b10-7+.
What are the key properties of (E)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-3-(4-nitrophenyl)prop-2-enamide?
(E)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 396.47 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 122264693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).