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

C13H14N4O4 — CID 19292693

IUPAC(E)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-3-(5-nitrofuran-2-yl)prop-2-enamide
SMILESCc1cc(CNC(=O)/C=C/c2ccc([N+](=O)[O-])o2)n(C)n1
InChIInChI=1S/C13H14N4O4/c1-9-7-10(16(2)15-9)8-14-12(18)5-3-11-4-6-13(21-11)17(19)20/h3-7H,8H2,1-2H3,(H,14,18)/b5-3+
InChIKeyDGWOAWRXJRCNKK-HWKANZROSA-N
MW290.28 g/mol
LogP1.56
Rot. Bonds5

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

(E)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-3-(5-nitrofuran-2-yl)prop-2-enamide (PubChem CID 19292693) has the molecular formula C13H14N4O4 and a molecular weight of 290.28 g/mol. Its IUPAC name is (E)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-3-(5-nitrofuran-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-3-(5-nitrofuran-2-yl)prop-2-enamide
PubChem CID19292693
Molecular FormulaC13H14N4O4
Molecular Weight290.28 g/mol
Exact Mass290.10
IUPAC Name(E)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-3-(5-nitrofuran-2-yl)prop-2-enamide
SMILESCc1cc(CNC(=O)/C=C/c2ccc([N+](=O)[O-])o2)n(C)n1
InChIInChI=1S/C13H14N4O4/c1-9-7-10(16(2)15-9)8-14-12(18)5-3-11-4-6-13(21-11)17(19)20/h3-7H,8H2,1-2H3,(H,14,18)/b5-3+
InChIKeyDGWOAWRXJRCNKK-HWKANZROSA-N
XLogP1.56
TPSA103.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 51.56
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

(E)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide
CID 19281917
(E)-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide
CID 19283020
(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-(5-nitrofuran-2-yl)prop-2-enamide
CID 8531519
(E)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 19292725
(E)-N-[3-(4-chloropyrazol-1-yl)propyl]-3-(5-nitrofuran-2-yl)prop-2-enamide
CID 19330216
N-[2-[4-tert-butyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide
CID 3145567
(E)-N-[2-(4-fluorophenyl)ethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide
CID 9080802
(E)-N-[2-(4-methoxyphenoxy)ethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide
CID 8935851
3-(5-nitrofuran-2-yl)prop-2-enoate
CID 3423261
(E)-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(5-nitrofuran-2-yl)prop-2-enamide
CID 19398846
(E)-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(5-nitrofuran-2-yl)prop-2-enamide
CID 17285265

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-3-(5-nitrofuran-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-3-(5-nitrofuran-2-yl)prop-2-enamide (CID 19292693) is (E)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-3-(5-nitrofuran-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-3-(5-nitrofuran-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-3-(5-nitrofuran-2-yl)prop-2-enamide is Cc1cc(CNC(=O)/C=C/c2ccc([N+](=O)[O-])o2)n(C)n1.
What is the InChIKey of (E)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-3-(5-nitrofuran-2-yl)prop-2-enamide?
The InChIKey is DGWOAWRXJRCNKK-HWKANZROSA-N. The full InChI is InChI=1S/C13H14N4O4/c1-9-7-10(16(2)15-9)8-14-12(18)5-3-11-4-6-13(21-11)17(19)20/h3-7H,8H2,1-2H3,(H,14,18)/b5-3+.
What are the key properties of (E)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-3-(5-nitrofuran-2-yl)prop-2-enamide?
(E)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-3-(5-nitrofuran-2-yl)prop-2-enamide has a molecular weight of 290.28 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-3-(5-nitrofuran-2-yl)prop-2-enamide is sourced from PubChem (CID 19292693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).