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

C14H14N4O3 — CID 115610170

IUPAC(E)-N-(4,5-dimethyl-1H-pyrazol-3-yl)-3-(2-nitrophenyl)prop-2-enamide
SMILESCc1[nH]nc(NC(=O)/C=C/c2ccccc2[N+](=O)[O-])c1C
InChIInChI=1S/C14H14N4O3/c1-9-10(2)16-17-14(9)15-13(19)8-7-11-5-3-4-6-12(11)18(20)21/h3-8H,1-2H3,(H2,15,16,17,19)/b8-7+
InChIKeyXLLVTRFMEHPIFX-BQYQJAHWSA-N
MW286.29 g/mol
LogP2.59
Rot. Bonds4

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

(E)-N-(4,5-dimethyl-1H-pyrazol-3-yl)-3-(2-nitrophenyl)prop-2-enamide (PubChem CID 115610170) has the molecular formula C14H14N4O3 and a molecular weight of 286.29 g/mol. Its IUPAC name is (E)-N-(4,5-dimethyl-1H-pyrazol-3-yl)-3-(2-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4,5-dimethyl-1H-pyrazol-3-yl)-3-(2-nitrophenyl)prop-2-enamide
PubChem CID115610170
Molecular FormulaC14H14N4O3
Molecular Weight286.29 g/mol
Exact Mass286.11
IUPAC Name(E)-N-(4,5-dimethyl-1H-pyrazol-3-yl)-3-(2-nitrophenyl)prop-2-enamide
SMILESCc1[nH]nc(NC(=O)/C=C/c2ccccc2[N+](=O)[O-])c1C
InChIInChI=1S/C14H14N4O3/c1-9-10(2)16-17-14(9)15-13(19)8-7-11-5-3-4-6-12(11)18(20)21/h3-8H,1-2H3,(H2,15,16,17,19)/b8-7+
InChIKeyXLLVTRFMEHPIFX-BQYQJAHWSA-N
XLogP2.59
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(4-methylphenyl)-3-(2-nitrophenyl)prop-2-enamide
CID 690173
(Z)-N-(4-methylphenyl)-3-(2-nitrophenyl)prop-2-enamide
CID 2303612
N-(4-methyl-1,3-thiazol-2-yl)-3-(2-nitrophenyl)prop-2-enamide
CID 891253
(E)-N-(4-methyl-3-pyridinyl)-3-(2-nitrophenyl)prop-2-enamide
CID 56826558
(E)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(2-nitrophenyl)prop-2-enamide
CID 18084528
(E)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-(2-nitrophenyl)prop-2-enamide
CID 60736022
(E)-3-(3-bromophenyl)-N-(4,5-dimethyl-1H-pyrazol-3-yl)prop-2-enamide
CID 112689282
(E)-3-(2-nitrophenyl)-N-(2,4,6-trimethyl-3-pyridinyl)prop-2-enamide
CID 78837444
N-(2-acetylphenyl)-3-(2-nitrophenyl)prop-2-enamide
CID 73449712
(E)-N'-acetyl-3-(2-nitrophenyl)prop-2-enehydrazide
CID 30769477
(E)-N-(2,6-difluorophenyl)-3-(2-nitrophenyl)prop-2-enamide
CID 51158962
N-(2-bromophenyl)-3-(2-nitrophenyl)prop-2-enamide
CID 4049212

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4,5-dimethyl-1H-pyrazol-3-yl)-3-(2-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-(4,5-dimethyl-1H-pyrazol-3-yl)-3-(2-nitrophenyl)prop-2-enamide (CID 115610170) is (E)-N-(4,5-dimethyl-1H-pyrazol-3-yl)-3-(2-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(4,5-dimethyl-1H-pyrazol-3-yl)-3-(2-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(4,5-dimethyl-1H-pyrazol-3-yl)-3-(2-nitrophenyl)prop-2-enamide is Cc1[nH]nc(NC(=O)/C=C/c2ccccc2[N+](=O)[O-])c1C.
What is the InChIKey of (E)-N-(4,5-dimethyl-1H-pyrazol-3-yl)-3-(2-nitrophenyl)prop-2-enamide?
The InChIKey is XLLVTRFMEHPIFX-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H14N4O3/c1-9-10(2)16-17-14(9)15-13(19)8-7-11-5-3-4-6-12(11)18(20)21/h3-8H,1-2H3,(H2,15,16,17,19)/b8-7+.
What are the key properties of (E)-N-(4,5-dimethyl-1H-pyrazol-3-yl)-3-(2-nitrophenyl)prop-2-enamide?
(E)-N-(4,5-dimethyl-1H-pyrazol-3-yl)-3-(2-nitrophenyl)prop-2-enamide has a molecular weight of 286.29 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4,5-dimethyl-1H-pyrazol-3-yl)-3-(2-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 115610170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).