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

C19H16FN3O4 — CID 19551189

IUPAC(E)-3-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(4-fluorophenyl)prop-2-en-1-one
SMILESCc1nn(Cc2ccc(/C=C/C(=O)c3ccc(F)cc3)o2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C19H16FN3O4/c1-12-19(23(25)26)13(2)22(21-12)11-17-8-7-16(27-17)9-10-18(24)14-3-5-15(20)6-4-14/h3-10H,11H2,1-2H3/b10-9+
InChIKeyOYCBQPGCAKTINL-MDZDMXLPSA-N
MW369.35 g/mol
LogP4.08
Rot. Bonds6

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

(E)-3-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(4-fluorophenyl)prop-2-en-1-one (PubChem CID 19551189) has the molecular formula C19H16FN3O4 and a molecular weight of 369.35 g/mol. Its IUPAC name is (E)-3-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(4-fluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(4-fluorophenyl)prop-2-en-1-one
PubChem CID19551189
Molecular FormulaC19H16FN3O4
Molecular Weight369.35 g/mol
Exact Mass369.11
IUPAC Name(E)-3-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(4-fluorophenyl)prop-2-en-1-one
SMILESCc1nn(Cc2ccc(/C=C/C(=O)c3ccc(F)cc3)o2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C19H16FN3O4/c1-12-19(23(25)26)13(2)22(21-12)11-17-8-7-16(27-17)9-10-18(24)14-3-5-15(20)6-4-14/h3-10H,11H2,1-2H3/b10-9+
InChIKeyOYCBQPGCAKTINL-MDZDMXLPSA-N
XLogP4.08
TPSA91.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.35
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-1-(1,3-benzodioxol-5-yl)-3-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]prop-2-en-1-one
CID 19568986
(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
(E)-1-(4-fluorophenyl)-3-[5-[(3-nitropyrazol-1-yl)methyl]furan-2-yl]prop-2-en-1-one
CID 19551271
5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-carbaldehyde
CID 4248060
(E)-1-(4-fluorophenyl)-3-[5-[(4-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19551135
[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-pyrrolidin-1-ylmethanone
CID 5077587
2-amino-3-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]propanoic acid
CID 170879803
ethyl 2-amino-3-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]propanoate
CID 170885457
(E)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide
CID 19281917
[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-pyrazol-1-ylmethanone
CID 4770577
[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-(3,5-dimethylpyrazol-1-yl)methanone
CID 4769389
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzohydrazide
CID 844330

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(4-fluorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(4-fluorophenyl)prop-2-en-1-one (CID 19551189) is (E)-3-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(4-fluorophenyl)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-(4-fluorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(4-fluorophenyl)prop-2-en-1-one is Cc1nn(Cc2ccc(/C=C/C(=O)c3ccc(F)cc3)o2)c(C)c1[N+](=O)[O-].
What is the InChIKey of (E)-3-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(4-fluorophenyl)prop-2-en-1-one?
The InChIKey is OYCBQPGCAKTINL-MDZDMXLPSA-N. The full InChI is InChI=1S/C19H16FN3O4/c1-12-19(23(25)26)13(2)22(21-12)11-17-8-7-16(27-17)9-10-18(24)14-3-5-15(20)6-4-14/h3-10H,11H2,1-2H3/b10-9+.
What are the key properties of (E)-3-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(4-fluorophenyl)prop-2-en-1-one?
(E)-3-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(4-fluorophenyl)prop-2-en-1-one has a molecular weight of 369.35 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 6 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-(4-fluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 19551189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).