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

C17H11Cl2N3O4 — CID 19570867

IUPAC(E)-1-(3,4-dichlorophenyl)-3-[5-[(3-nitropyrazol-1-yl)methyl]furan-2-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Cn2ccc([N+](=O)[O-])n2)o1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H11Cl2N3O4/c18-14-5-1-11(9-15(14)19)16(23)6-4-12-2-3-13(26-12)10-21-8-7-17(20-21)22(24)25/h1-9H,10H2/b6-4+
InChIKeyVYOAPHPYPQYWRP-GQCTYLIASA-N
MW392.20 g/mol
LogP4.64
Rot. Bonds6

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

(E)-1-(3,4-dichlorophenyl)-3-[5-[(3-nitropyrazol-1-yl)methyl]furan-2-yl]prop-2-en-1-one (PubChem CID 19570867) has the molecular formula C17H11Cl2N3O4 and a molecular weight of 392.20 g/mol. Its IUPAC name is (E)-1-(3,4-dichlorophenyl)-3-[5-[(3-nitropyrazol-1-yl)methyl]furan-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3,4-dichlorophenyl)-3-[5-[(3-nitropyrazol-1-yl)methyl]furan-2-yl]prop-2-en-1-one
PubChem CID19570867
Molecular FormulaC17H11Cl2N3O4
Molecular Weight392.20 g/mol
Exact Mass391.01
IUPAC Name(E)-1-(3,4-dichlorophenyl)-3-[5-[(3-nitropyrazol-1-yl)methyl]furan-2-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Cn2ccc([N+](=O)[O-])n2)o1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H11Cl2N3O4/c18-14-5-1-11(9-15(14)19)16(23)6-4-12-2-3-13(26-12)10-21-8-7-17(20-21)22(24)25/h1-9H,10H2/b6-4+
InChIKeyVYOAPHPYPQYWRP-GQCTYLIASA-N
XLogP4.64
TPSA91.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.20
LogP ≤ 54.64
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'}

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Related Compounds

(E)-1-(4-fluorophenyl)-3-[5-[(3-nitropyrazol-1-yl)methyl]furan-2-yl]prop-2-en-1-one
CID 19551271
(E)-3-[5-[(3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-pyridin-3-ylprop-2-en-1-one
CID 19555026
(E)-3-[5-[(4-chloro-3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-pyridin-3-ylprop-2-en-1-one
CID 19554940
(E)-3-[5-[(4-chloro-3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 19566791
[5-[(3-nitropyrazol-1-yl)methyl]furan-2-yl]methanol
CID 66928541
(E)-1-(3,4-dichlorophenyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-en-1-one
CID 19569102
(E)-3-[5-[(4-chloro-3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 19541534
(E)-1-(1,3-benzodioxol-5-yl)-3-[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]prop-2-en-1-one
CID 19568992
(E)-3-[5-[(2-chlorophenoxy)methyl]furan-2-yl]-1-(3,4-dichlorophenyl)prop-2-en-1-one
CID 19569175
(E)-3-[5-[(4-chloro-3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(2,5-dimethoxyphenyl)prop-2-en-1-one
CID 19568796
(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-[(4-bromophenoxy)methyl]furan-2-yl]-1-(3,4-dichlorophenyl)prop-2-en-1-one
CID 19569130

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,4-dichlorophenyl)-3-[5-[(3-nitropyrazol-1-yl)methyl]furan-2-yl]prop-2-en-1-one?
The IUPAC name of (E)-1-(3,4-dichlorophenyl)-3-[5-[(3-nitropyrazol-1-yl)methyl]furan-2-yl]prop-2-en-1-one (CID 19570867) is (E)-1-(3,4-dichlorophenyl)-3-[5-[(3-nitropyrazol-1-yl)methyl]furan-2-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3,4-dichlorophenyl)-3-[5-[(3-nitropyrazol-1-yl)methyl]furan-2-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(3,4-dichlorophenyl)-3-[5-[(3-nitropyrazol-1-yl)methyl]furan-2-yl]prop-2-en-1-one is O=C(/C=C/c1ccc(Cn2ccc([N+](=O)[O-])n2)o1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (E)-1-(3,4-dichlorophenyl)-3-[5-[(3-nitropyrazol-1-yl)methyl]furan-2-yl]prop-2-en-1-one?
The InChIKey is VYOAPHPYPQYWRP-GQCTYLIASA-N. The full InChI is InChI=1S/C17H11Cl2N3O4/c18-14-5-1-11(9-15(14)19)16(23)6-4-12-2-3-13(26-12)10-21-8-7-17(20-21)22(24)25/h1-9H,10H2/b6-4+.
What are the key properties of (E)-1-(3,4-dichlorophenyl)-3-[5-[(3-nitropyrazol-1-yl)methyl]furan-2-yl]prop-2-en-1-one?
(E)-1-(3,4-dichlorophenyl)-3-[5-[(3-nitropyrazol-1-yl)methyl]furan-2-yl]prop-2-en-1-one has a molecular weight of 392.20 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,4-dichlorophenyl)-3-[5-[(3-nitropyrazol-1-yl)methyl]furan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 19570867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).