(E)-3-(4-nitrophenyl)-N-(1H-pyrazol-4-ylmethyl)prop-2-enamide

C13H12N4O3 — CID 61000049

IUPAC(E)-3-(4-nitrophenyl)-N-(1H-pyrazol-4-ylmethyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCc1cn[nH]c1
InChIInChI=1S/C13H12N4O3/c18-13(14-7-11-8-15-16-9-11)6-3-10-1-4-12(5-2-10)17(19)20/h1-6,8-9H,7H2,(H,14,18)(H,15,16)/b6-3+
InChIKeyJNZKVEMHDUHSLE-ZZXKWVIFSA-N
MW272.26 g/mol
LogP1.65
Rot. Bonds5

About (E)-3-(4-nitrophenyl)-N-(1H-pyrazol-4-ylmethyl)prop-2-enamide

(E)-3-(4-nitrophenyl)-N-(1H-pyrazol-4-ylmethyl)prop-2-enamide (PubChem CID 61000049) has the molecular formula C13H12N4O3 and a molecular weight of 272.26 g/mol. Its IUPAC name is (E)-3-(4-nitrophenyl)-N-(1H-pyrazol-4-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-nitrophenyl)-N-(1H-pyrazol-4-ylmethyl)prop-2-enamide
PubChem CID61000049
Molecular FormulaC13H12N4O3
Molecular Weight272.26 g/mol
Exact Mass272.09
IUPAC Name(E)-3-(4-nitrophenyl)-N-(1H-pyrazol-4-ylmethyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCc1cn[nH]c1
InChIInChI=1S/C13H12N4O3/c18-13(14-7-11-8-15-16-9-11)6-3-10-1-4-12(5-2-10)17(19)20/h1-6,8-9H,7H2,(H,14,18)(H,15,16)/b6-3+
InChIKeyJNZKVEMHDUHSLE-ZZXKWVIFSA-N
XLogP1.65
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 51.65
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

(E)-3-(4-nitrophenyl)-N-(1H-pyrrol-3-ylmethyl)prop-2-enamide
CID 106385535
4-[(E)-3-oxo-3-(1H-pyrazol-4-ylmethylamino)prop-1-enyl]benzamide
CID 61000886
(E)-N-[(3,4-dimethoxyphenyl)methyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17070188
N-(1H-pyrazol-4-ylmethyl)but-2-enamide
CID 76864423
(E)-3-(4-nitrophenyl)-N-propylprop-2-enamide
CID 6259038
N-ethyl-3-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide
CID 60555743
N-(3-amino-4-pyridinyl)-4-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide
CID 44593974
N-(2,3-dihydroxypropyl)-3-(4-nitrophenyl)prop-2-enamide
CID 77114099
N-(3-methylbutyl)-3-(4-nitrophenyl)prop-2-enamide
CID 2837045
2-methyl-N-[2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]ethyl]propanamide
CID 32969553
4-fluoro-N-[3-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl]benzamide
CID 60535638
(E)-3-(4-fluorophenyl)-N-[2-(4-nitroanilino)ethyl]prop-2-enamide
CID 9308502

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-nitrophenyl)-N-(1H-pyrazol-4-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-3-(4-nitrophenyl)-N-(1H-pyrazol-4-ylmethyl)prop-2-enamide (CID 61000049) is (E)-3-(4-nitrophenyl)-N-(1H-pyrazol-4-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-nitrophenyl)-N-(1H-pyrazol-4-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-nitrophenyl)-N-(1H-pyrazol-4-ylmethyl)prop-2-enamide is O=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCc1cn[nH]c1.
What is the InChIKey of (E)-3-(4-nitrophenyl)-N-(1H-pyrazol-4-ylmethyl)prop-2-enamide?
The InChIKey is JNZKVEMHDUHSLE-ZZXKWVIFSA-N. The full InChI is InChI=1S/C13H12N4O3/c18-13(14-7-11-8-15-16-9-11)6-3-10-1-4-12(5-2-10)17(19)20/h1-6,8-9H,7H2,(H,14,18)(H,15,16)/b6-3+.
What are the key properties of (E)-3-(4-nitrophenyl)-N-(1H-pyrazol-4-ylmethyl)prop-2-enamide?
(E)-3-(4-nitrophenyl)-N-(1H-pyrazol-4-ylmethyl)prop-2-enamide has a molecular weight of 272.26 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-nitrophenyl)-N-(1H-pyrazol-4-ylmethyl)prop-2-enamide is sourced from PubChem (CID 61000049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).