(E)-N-[(1-ethylpyrazol-4-yl)methyl]-3-(4-nitrophenyl)prop-2-enamide

C15H16N4O3 — CID 897141

IUPAC(E)-N-[(1-ethylpyrazol-4-yl)methyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESCCn1cc(CNC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cn1
InChIInChI=1S/C15H16N4O3/c1-2-18-11-13(10-17-18)9-16-15(20)8-5-12-3-6-14(7-4-12)19(21)22/h3-8,10-11H,2,9H2,1H3,(H,16,20)/b8-5+
InChIKeyUPUAZMWLNUSTCT-VMPITWQZSA-N
MW300.32 g/mol
LogP2.14
Rot. Bonds6

About (E)-N-[(1-ethylpyrazol-4-yl)methyl]-3-(4-nitrophenyl)prop-2-enamide

(E)-N-[(1-ethylpyrazol-4-yl)methyl]-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 897141) has the molecular formula C15H16N4O3 and a molecular weight of 300.32 g/mol. Its IUPAC name is (E)-N-[(1-ethylpyrazol-4-yl)methyl]-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1-ethylpyrazol-4-yl)methyl]-3-(4-nitrophenyl)prop-2-enamide
PubChem CID897141
Molecular FormulaC15H16N4O3
Molecular Weight300.32 g/mol
Exact Mass300.12
IUPAC Name(E)-N-[(1-ethylpyrazol-4-yl)methyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESCCn1cc(CNC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cn1
InChIInChI=1S/C15H16N4O3/c1-2-18-11-13(10-17-18)9-16-15(20)8-5-12-3-6-14(7-4-12)19(21)22/h3-8,10-11H,2,9H2,1H3,(H,16,20)/b8-5+
InChIKeyUPUAZMWLNUSTCT-VMPITWQZSA-N
XLogP2.14
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 52.14
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

N-benzyl-1-methyl-4-nitro-1H-pyrazole-3-carboxamide
CID 677126
N-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-3-nitrobenzamide
CID 842455
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(4-pyrazol-1-ylphenyl)methyl]acetamide
CID 997550
1-ethyl-N-{3-nitro-4-methylphenyl}-1H-pyrazole-4-carboxamide
CID 1225486
N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3,5-bisnitro-4-methylbenzamide
CID 7028277
N-[3-(pyrazol-1-ylmethyl)phenyl]acetamide
CID 1244086
(E)-N-(2-aminophenyl)-3-[1-[(E)-3-phenylprop-2-enyl]pyrazol-4-yl]prop-2-enamide
CID 60198484
N-hydroxy-5-(1-(4-nitrobenzyl)-1H-pyrazol-3-yl)pentanamide
CID 72195597
N-benzyl-2-(4-nitropyrazol-1-yl)acetamide
CID 2983141
N-[1-(4-tert-butylphenyl)ethyl]-2-(4-nitropyrazol-1-yl)acetamide
CID 4536388
N-benzyl-4-(4-nitro-1H-pyrazol-1-yl)butanamide
CID 4916308
N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-3-(4-nitrophenyl)acrylamide
CID 896034

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1-ethylpyrazol-4-yl)methyl]-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(1-ethylpyrazol-4-yl)methyl]-3-(4-nitrophenyl)prop-2-enamide (CID 897141) is (E)-N-[(1-ethylpyrazol-4-yl)methyl]-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(1-ethylpyrazol-4-yl)methyl]-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(1-ethylpyrazol-4-yl)methyl]-3-(4-nitrophenyl)prop-2-enamide is CCn1cc(CNC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cn1.
What is the InChIKey of (E)-N-[(1-ethylpyrazol-4-yl)methyl]-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is UPUAZMWLNUSTCT-VMPITWQZSA-N. The full InChI is InChI=1S/C15H16N4O3/c1-2-18-11-13(10-17-18)9-16-15(20)8-5-12-3-6-14(7-4-12)19(21)22/h3-8,10-11H,2,9H2,1H3,(H,16,20)/b8-5+.
What are the key properties of (E)-N-[(1-ethylpyrazol-4-yl)methyl]-3-(4-nitrophenyl)prop-2-enamide?
(E)-N-[(1-ethylpyrazol-4-yl)methyl]-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 300.32 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1-ethylpyrazol-4-yl)methyl]-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 897141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).