(E)-3-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one

C18H19N5O4 — CID 19556538

About (E)-3-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one

(E)-3-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 19556538) has the molecular formula C18H19N5O4 and a molecular weight of 369.38 g/mol. Its IUPAC name is (E)-3-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one
• PubChem CID: 19556538
• Molecular Formula: C18H19N5O4
• Molecular Weight: 369.38 g/mol
• Exact Mass: 369.14
• IUPAC Name: (E)-3-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one
• SMILES: Cc1nn(C)cc1C(=O)/C=C/c1ccc(Cn2nc(C)c([N+](=O)[O-])c2C)o1
• InChI: InChI=1S/C18H19N5O4/c1-11-16(10-21(4)19-11)17(24)8-7-14-5-6-15(27-14)9-22-13(3)18(23(25)26)12(2)20-22/h5-8,10H,9H2,1-4H3/b8-7+
• InChIKey: FPZUDEJTFAUCLW-BQYQJAHWSA-N
• XLogP: 2.99
• TPSA: 108.99 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	369.38
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one?

The IUPAC name of (E)-3-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one (CID 19556538) is (E)-3-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one.

What is the SMILES notation for (E)-3-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one?

The canonical SMILES for (E)-3-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one is Cc1nn(C)cc1C(=O)/C=C/c1ccc(Cn2nc(C)c([N+](=O)[O-])c2C)o1.

What is the InChIKey of (E)-3-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one?

The InChIKey is FPZUDEJTFAUCLW-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H19N5O4/c1-11-16(10-21(4)19-11)17(24)8-7-14-5-6-15(27-14)9-22-13(3)18(23(25)26)12(2)20-22/h5-8,10H,9H2,1-4H3/b8-7+.

What are the key properties of (E)-3-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one?

(E)-3-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 369.38 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 19556538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).