(E)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide

C16H18N4O3 — CID 896034

IUPAC(E)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide
SMILESCc1c(CN(C)C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cnn1C
InChIInChI=1S/C16H18N4O3/c1-12-14(10-17-19(12)3)11-18(2)16(21)9-6-13-4-7-15(8-5-13)20(22)23/h4-10H,11H2,1-3H3/b9-6+
InChIKeyCDSBGRHEAXGVAC-RMKNXTFCSA-N
MW314.35 g/mol
LogP2.31
Rot. Bonds5

About (E)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide

(E)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 896034) has the molecular formula C16H18N4O3 and a molecular weight of 314.35 g/mol. Its IUPAC name is (E)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide
PubChem CID896034
Molecular FormulaC16H18N4O3
Molecular Weight314.35 g/mol
Exact Mass314.14
IUPAC Name(E)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide
SMILESCc1c(CN(C)C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cnn1C
InChIInChI=1S/C16H18N4O3/c1-12-14(10-17-19(12)3)11-18(2)16(21)9-6-13-4-7-15(8-5-13)20(22)23/h4-10H,11H2,1-3H3/b9-6+
InChIKeyCDSBGRHEAXGVAC-RMKNXTFCSA-N
XLogP2.31
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 52.31
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide (CID 896034) is (E)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide is Cc1c(CN(C)C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cnn1C.
What is the InChIKey of (E)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is CDSBGRHEAXGVAC-RMKNXTFCSA-N. The full InChI is InChI=1S/C16H18N4O3/c1-12-14(10-17-19(12)3)11-18(2)16(21)9-6-13-4-7-15(8-5-13)20(22)23/h4-10H,11H2,1-3H3/b9-6+.
What are the key properties of (E)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide?
(E)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 314.35 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 896034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).