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

C19H17FN4O4 — CID 19408066

IUPAC(E)-N-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(5-nitrofuran-2-yl)prop-2-enamide
SMILESCc1nn(Cc2ccccc2F)c(C)c1NC(=O)/C=C/c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C19H17FN4O4/c1-12-19(13(2)23(22-12)11-14-5-3-4-6-16(14)20)21-17(25)9-7-15-8-10-18(28-15)24(26)27/h3-10H,11H2,1-2H3,(H,21,25)/b9-7+
InChIKeyWWUAPGIKHQSFFN-VQHVLOKHSA-N
MW384.37 g/mol
LogP3.84
Rot. Bonds6

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

(E)-N-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(5-nitrofuran-2-yl)prop-2-enamide (PubChem CID 19408066) has the molecular formula C19H17FN4O4 and a molecular weight of 384.37 g/mol. Its IUPAC name is (E)-N-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(5-nitrofuran-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(5-nitrofuran-2-yl)prop-2-enamide
PubChem CID19408066
Molecular FormulaC19H17FN4O4
Molecular Weight384.37 g/mol
Exact Mass384.12
IUPAC Name(E)-N-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(5-nitrofuran-2-yl)prop-2-enamide
SMILESCc1nn(Cc2ccccc2F)c(C)c1NC(=O)/C=C/c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C19H17FN4O4/c1-12-19(13(2)23(22-12)11-14-5-3-4-6-16(14)20)21-17(25)9-7-15-8-10-18(28-15)24(26)27/h3-10H,11H2,1-2H3,(H,21,25)/b9-7+
InChIKeyWWUAPGIKHQSFFN-VQHVLOKHSA-N
XLogP3.84
TPSA103.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.37
LogP ≤ 53.84
H-Bond Donors ≤ 51
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'}

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Related Compounds

N-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-nitrobenzamide
CID 19408260
N-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(3-methyl-5-nitropyrazol-1-yl)acetamide
CID 19530570
N-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylbenzamide
CID 19408274
(E)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide
CID 19281917
(E)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(5-nitrofuran-2-yl)prop-2-enamide
CID 8531519
1-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methylphenyl)urea
CID 17379899
1-(4-chlorophenyl)-3-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea
CID 17381589
1-cyclohexyl-3-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea
CID 17383040
(E)-N-(2,4-difluorophenyl)-3-(5-nitrofuran-2-yl)prop-2-enamide
CID 7039893
(E)-N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-(4-fluorophenyl)prop-2-enamide
CID 19335694
N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-2-nitrobenzamide
CID 19407793
N-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(4-methylbenzoyl)benzamide
CID 19408227

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(5-nitrofuran-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(5-nitrofuran-2-yl)prop-2-enamide (CID 19408066) is (E)-N-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(5-nitrofuran-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(5-nitrofuran-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(5-nitrofuran-2-yl)prop-2-enamide is Cc1nn(Cc2ccccc2F)c(C)c1NC(=O)/C=C/c1ccc([N+](=O)[O-])o1.
What is the InChIKey of (E)-N-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(5-nitrofuran-2-yl)prop-2-enamide?
The InChIKey is WWUAPGIKHQSFFN-VQHVLOKHSA-N. The full InChI is InChI=1S/C19H17FN4O4/c1-12-19(13(2)23(22-12)11-14-5-3-4-6-16(14)20)21-17(25)9-7-15-8-10-18(28-15)24(26)27/h3-10H,11H2,1-2H3,(H,21,25)/b9-7+.
What are the key properties of (E)-N-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(5-nitrofuran-2-yl)prop-2-enamide?
(E)-N-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(5-nitrofuran-2-yl)prop-2-enamide has a molecular weight of 384.37 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(5-nitrofuran-2-yl)prop-2-enamide is sourced from PubChem (CID 19408066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).