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

C19H18N4O4 — CID 8531519

IUPAC(E)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(5-nitrofuran-2-yl)prop-2-enamide
SMILESCc1nn(-c2ccccc2)c(C)c1CNC(=O)/C=C/c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C19H18N4O4/c1-13-17(14(2)22(21-13)15-6-4-3-5-7-15)12-20-18(24)10-8-16-9-11-19(27-16)23(25)26/h3-11H,12H2,1-2H3,(H,20,24)/b10-8+
InChIKeyXBFQKUAIULPVGA-CSKARUKUSA-N
MW366.38 g/mol
LogP3.32
Rot. Bonds6

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

(E)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(5-nitrofuran-2-yl)prop-2-enamide (PubChem CID 8531519) has the molecular formula C19H18N4O4 and a molecular weight of 366.38 g/mol. Its IUPAC name is (E)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(5-nitrofuran-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(5-nitrofuran-2-yl)prop-2-enamide
PubChem CID8531519
Molecular FormulaC19H18N4O4
Molecular Weight366.38 g/mol
Exact Mass366.13
IUPAC Name(E)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(5-nitrofuran-2-yl)prop-2-enamide
SMILESCc1nn(-c2ccccc2)c(C)c1CNC(=O)/C=C/c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C19H18N4O4/c1-13-17(14(2)22(21-13)15-6-4-3-5-7-15)12-20-18(24)10-8-16-9-11-19(27-16)23(25)26/h3-11H,12H2,1-2H3,(H,20,24)/b10-8+
InChIKeyXBFQKUAIULPVGA-CSKARUKUSA-N
XLogP3.32
TPSA103.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 53.32
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'}

Analyze (E)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(5-nitrofuran-2-yl)prop-2-enamide 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

N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-5-nitrofuran-2-carboxamide
CID 134013897
(E)-1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]-3-(5-nitrofuran-2-yl)prop-2-en-1-one
CID 19331506
(E)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-3-(5-nitrofuran-2-yl)prop-2-enamide
CID 19292693
(E)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide
CID 19281917
(E)-N-[(4-methylphenyl)methyl]-3-(5-nitrofuran-2-yl)prop-2-enamide
CID 9085952
(E)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 24611227
(E)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 134014040
(E)-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide
CID 19283020
(E)-N-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(5-nitrofuran-2-yl)prop-2-enamide
CID 19408066
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(3-nitropyrazol-1-yl)propanamide
CID 19565843
N-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylamino]-2-oxoethyl]-3-nitrobenzamide
CID 24549001
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(4-nitrophenyl)methyl]acetamide
CID 25106305

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(5-nitrofuran-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(5-nitrofuran-2-yl)prop-2-enamide (CID 8531519) is (E)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(5-nitrofuran-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(5-nitrofuran-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(5-nitrofuran-2-yl)prop-2-enamide is Cc1nn(-c2ccccc2)c(C)c1CNC(=O)/C=C/c1ccc([N+](=O)[O-])o1.
What is the InChIKey of (E)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(5-nitrofuran-2-yl)prop-2-enamide?
The InChIKey is XBFQKUAIULPVGA-CSKARUKUSA-N. The full InChI is InChI=1S/C19H18N4O4/c1-13-17(14(2)22(21-13)15-6-4-3-5-7-15)12-20-18(24)10-8-16-9-11-19(27-16)23(25)26/h3-11H,12H2,1-2H3,(H,20,24)/b10-8+.
What are the key properties of (E)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(5-nitrofuran-2-yl)prop-2-enamide?
(E)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(5-nitrofuran-2-yl)prop-2-enamide has a molecular weight of 366.38 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(5-nitrofuran-2-yl)prop-2-enamide is sourced from PubChem (CID 8531519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).