(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(3-nitrophenyl)prop-2-enamide

C20H18N4O3 — CID 26719346

IUPAC(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(3-nitrophenyl)prop-2-enamide
SMILESCc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H18N4O3/c1-14-19(15(2)23(22-14)17-8-4-3-5-9-17)11-12-20(25)21-16-7-6-10-18(13-16)24(26)27/h3-13H,1-2H3,(H,21,25)/b12-11+
InChIKeySPLYVBJSEMGSGG-VAWYXSNFSA-N
MW362.39 g/mol
LogP4.05
Rot. Bonds5

About (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(3-nitrophenyl)prop-2-enamide

(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(3-nitrophenyl)prop-2-enamide (PubChem CID 26719346) has the molecular formula C20H18N4O3 and a molecular weight of 362.39 g/mol. Its IUPAC name is (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(3-nitrophenyl)prop-2-enamide
PubChem CID26719346
Molecular FormulaC20H18N4O3
Molecular Weight362.39 g/mol
Exact Mass362.14
IUPAC Name(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(3-nitrophenyl)prop-2-enamide
SMILESCc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H18N4O3/c1-14-19(15(2)23(22-14)17-8-4-3-5-9-17)11-12-20(25)21-16-7-6-10-18(13-16)24(26)27/h3-13H,1-2H3,(H,21,25)/b12-11+
InChIKeySPLYVBJSEMGSGG-VAWYXSNFSA-N
XLogP4.05
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(3-fluorophenyl)prop-2-enamide
CID 26086463
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[3-(dimethylsulfamoyl)phenyl]prop-2-enamide
CID 26289208
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide
CID 21369241
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 26086243
N-[3-[[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]phenyl]-2-pyrazol-1-ylpropanamide
CID 46440687
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(3-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 26249588
3-(4-methylphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 759724
(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(3-methoxyphenyl)prop-2-enamide
CID 26914489
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide
CID 21369289
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide
CID 26956006
(E)-N-(3-nitrophenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 9070905
(E)-N-(2-bromophenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide
CID 26719106

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(3-nitrophenyl)prop-2-enamide (CID 26719346) is (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(3-nitrophenyl)prop-2-enamide is Cc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(3-nitrophenyl)prop-2-enamide?
The InChIKey is SPLYVBJSEMGSGG-VAWYXSNFSA-N. The full InChI is InChI=1S/C20H18N4O3/c1-14-19(15(2)23(22-14)17-8-4-3-5-9-17)11-12-20(25)21-16-7-6-10-18(13-16)24(26)27/h3-13H,1-2H3,(H,21,25)/b12-11+.
What are the key properties of (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(3-nitrophenyl)prop-2-enamide?
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(3-nitrophenyl)prop-2-enamide has a molecular weight of 362.39 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 26719346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).