(E)-3-(4-acetamidophenyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]prop-2-enamide

C21H19N5O4 — CID 55520007

IUPAC(E)-3-(4-acetamidophenyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]prop-2-enamide
SMILESCC(=O)Nc1ccc(/C=C/C(=O)Nc2cc(C)nn2-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C21H19N5O4/c1-14-13-20(25(24-14)18-8-10-19(11-9-18)26(29)30)23-21(28)12-5-16-3-6-17(7-4-16)22-15(2)27/h3-13H,1-2H3,(H,22,27)(H,23,28)/b12-5+
InChIKeyPHHXRWLSEFXUDG-LFYBBSHMSA-N
MW405.41 g/mol
LogP3.70
Rot. Bonds6

About (E)-3-(4-acetamidophenyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]prop-2-enamide

(E)-3-(4-acetamidophenyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]prop-2-enamide (PubChem CID 55520007) has the molecular formula C21H19N5O4 and a molecular weight of 405.41 g/mol. Its IUPAC name is (E)-3-(4-acetamidophenyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-acetamidophenyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]prop-2-enamide
PubChem CID55520007
Molecular FormulaC21H19N5O4
Molecular Weight405.41 g/mol
Exact Mass405.14
IUPAC Name(E)-3-(4-acetamidophenyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]prop-2-enamide
SMILESCC(=O)Nc1ccc(/C=C/C(=O)Nc2cc(C)nn2-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C21H19N5O4/c1-14-13-20(25(24-14)18-8-10-19(11-9-18)26(29)30)23-21(28)12-5-16-3-6-17(7-4-16)22-15(2)27/h3-13H,1-2H3,(H,22,27)(H,23,28)/b12-5+
InChIKeyPHHXRWLSEFXUDG-LFYBBSHMSA-N
XLogP3.70
TPSA119.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 53.70
H-Bond Donors ≤ 52
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

(E)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 55519678
(E)-3-(4-fluorophenyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]prop-2-enamide
CID 55519162
(E)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-phenylprop-2-enamide
CID 55519781
(E)-3-(3-fluoro-4-methoxyphenyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]prop-2-enamide
CID 55519065
(E)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 55519161
(E)-3-(2-fluorophenyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]prop-2-enamide
CID 55520601
(E)-N,3-bis(4-nitrophenyl)prop-2-enamide
CID 6147286
(E)-N-[2-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-3-(4-nitrophenyl)prop-2-enamide;hydrochloride
CID 146053943
3,5-dimethyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide
CID 55520402
(E)-N-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide
CID 55537906
(E)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 51194421
1-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]ethanone
CID 121001716

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-acetamidophenyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]prop-2-enamide?
The IUPAC name of (E)-3-(4-acetamidophenyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]prop-2-enamide (CID 55520007) is (E)-3-(4-acetamidophenyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-acetamidophenyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-acetamidophenyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]prop-2-enamide is CC(=O)Nc1ccc(/C=C/C(=O)Nc2cc(C)nn2-c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of (E)-3-(4-acetamidophenyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]prop-2-enamide?
The InChIKey is PHHXRWLSEFXUDG-LFYBBSHMSA-N. The full InChI is InChI=1S/C21H19N5O4/c1-14-13-20(25(24-14)18-8-10-19(11-9-18)26(29)30)23-21(28)12-5-16-3-6-17(7-4-16)22-15(2)27/h3-13H,1-2H3,(H,22,27)(H,23,28)/b12-5+.
What are the key properties of (E)-3-(4-acetamidophenyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]prop-2-enamide?
(E)-3-(4-acetamidophenyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]prop-2-enamide has a molecular weight of 405.41 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-acetamidophenyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]prop-2-enamide is sourced from PubChem (CID 55520007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).