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

C16H18N4O3 — CID 844657

IUPAC(E)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESCCn1cc(CNC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c(C)n1
InChIInChI=1S/C16H18N4O3/c1-3-19-11-14(12(2)18-19)10-17-16(21)9-6-13-4-7-15(8-5-13)20(22)23/h4-9,11H,3,10H2,1-2H3,(H,17,21)/b9-6+
InChIKeyPNYUZWPJLLECRH-RMKNXTFCSA-N
MW314.35 g/mol
LogP2.45
Rot. Bonds6

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

(E)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 844657) has the molecular formula C16H18N4O3 and a molecular weight of 314.35 g/mol. Its IUPAC name is (E)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-(4-nitrophenyl)prop-2-enamide
PubChem CID844657
Molecular FormulaC16H18N4O3
Molecular Weight314.35 g/mol
Exact Mass314.14
IUPAC Name(E)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESCCn1cc(CNC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c(C)n1
InChIInChI=1S/C16H18N4O3/c1-3-19-11-14(12(2)18-19)10-17-16(21)9-6-13-4-7-15(8-5-13)20(22)23/h4-9,11H,3,10H2,1-2H3,(H,17,21)/b9-6+
InChIKeyPNYUZWPJLLECRH-RMKNXTFCSA-N
XLogP2.45
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 52.45
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-{4-[(3-methyl-1H-pyrazol-1-yl)carbonyl]phenyl}acetamide
CID 833517
N-benzyl-1-methyl-4-nitro-1H-pyrazole-5-carboxamide
CID 747520
N-{4-[(3-methyl-1H-pyrazol-1-yl)carbonyl]phenyl}butanamide
CID 833520
2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)-N-(4-isopropylphenyl)acetamide
CID 2235553
(E)-1-(1,3-dimethylpyrazol-4-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 5758586
N'-{(E)-[4-(dimethylamino)phenyl]methylidene}-2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)propanehydrazide
CID 9665112
N-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-3-nitrobenzamide
CID 842455
N-(1-benzyl-3,5-dimethyl-1H-pyrazol-4-yl)-3-(1-ethyl-1H-pyrazol-4-yl)acrylamide
CID 844489
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-hydroxy-5-(1-(4-nitrobenzyl)-1H-pyrazol-3-yl)pentanamide
CID 72195597

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-(4-nitrophenyl)prop-2-enamide (CID 844657) is (E)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-(4-nitrophenyl)prop-2-enamide is CCn1cc(CNC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c(C)n1.
What is the InChIKey of (E)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is PNYUZWPJLLECRH-RMKNXTFCSA-N. The full InChI is InChI=1S/C16H18N4O3/c1-3-19-11-14(12(2)18-19)10-17-16(21)9-6-13-4-7-15(8-5-13)20(22)23/h4-9,11H,3,10H2,1-2H3,(H,17,21)/b9-6+.
What are the key properties of (E)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-(4-nitrophenyl)prop-2-enamide?
(E)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 314.35 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 844657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).