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

C14H15N5O6 — CID 19281917

IUPAC(E)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide
SMILESCc1nn(CCNC(=O)/C=C/c2ccc([N+](=O)[O-])o2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C14H15N5O6/c1-9-14(19(23)24)10(2)17(16-9)8-7-15-12(20)5-3-11-4-6-13(25-11)18(21)22/h3-6H,7-8H2,1-2H3,(H,15,20)/b5-3+
InChIKeyBKIPFXMFUKFZPK-HWKANZROSA-N
MW349.30 g/mol
LogP1.74
Rot. Bonds7

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

(E)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide (PubChem CID 19281917) has the molecular formula C14H15N5O6 and a molecular weight of 349.30 g/mol. Its IUPAC name is (E)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide
PubChem CID19281917
Molecular FormulaC14H15N5O6
Molecular Weight349.30 g/mol
Exact Mass349.10
IUPAC Name(E)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide
SMILESCc1nn(CCNC(=O)/C=C/c2ccc([N+](=O)[O-])o2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C14H15N5O6/c1-9-14(19(23)24)10(2)17(16-9)8-7-15-12(20)5-3-11-4-6-13(25-11)18(21)22/h3-6H,7-8H2,1-2H3,(H,15,20)/b5-3+
InChIKeyBKIPFXMFUKFZPK-HWKANZROSA-N
XLogP1.74
TPSA146.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.30
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(5-methyl-3-nitropyrazol-1-yl)ethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide
CID 19283020
(E)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-3-(5-nitrofuran-2-yl)prop-2-enamide
CID 19292693
(E)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(5-nitrofuran-2-yl)prop-2-enamide
CID 8531519
(E)-N-[(4-methylphenyl)methyl]-3-(5-nitrofuran-2-yl)prop-2-enamide
CID 9085952
(E)-N-[3-(4-chloropyrazol-1-yl)propyl]-3-(5-nitrofuran-2-yl)prop-2-enamide
CID 19330216
(E)-N-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(5-nitrofuran-2-yl)prop-2-enamide
CID 19408066
(E)-N-[2-(4-fluorophenyl)ethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide
CID 9080802
4-chloro-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]benzamide
CID 4862890
(E)-N-[2-(4-methoxyphenoxy)ethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide
CID 8935851
(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
2-bromo-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]benzamide
CID 19281951
1-(4-chlorophenyl)-3-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]urea
CID 19283618

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide (CID 19281917) is (E)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide is Cc1nn(CCNC(=O)/C=C/c2ccc([N+](=O)[O-])o2)c(C)c1[N+](=O)[O-].
What is the InChIKey of (E)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide?
The InChIKey is BKIPFXMFUKFZPK-HWKANZROSA-N. The full InChI is InChI=1S/C14H15N5O6/c1-9-14(19(23)24)10(2)17(16-9)8-7-15-12(20)5-3-11-4-6-13(25-11)18(21)22/h3-6H,7-8H2,1-2H3,(H,15,20)/b5-3+.
What are the key properties of (E)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide?
(E)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide has a molecular weight of 349.30 g/mol, XLogP of 1.74, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide is sourced from PubChem (CID 19281917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).