(E)-3-[5-[(4-chloro-3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-pyridin-3-ylprop-2-en-1-one

C16H11ClN4O4 — CID 19554940

IUPAC(E)-3-[5-[(4-chloro-3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-pyridin-3-ylprop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Cn2cc(Cl)c([N+](=O)[O-])n2)o1)c1cccnc1
InChIInChI=1S/C16H11ClN4O4/c17-14-10-20(19-16(14)21(23)24)9-13-4-3-12(25-13)5-6-15(22)11-2-1-7-18-8-11/h1-8,10H,9H2/b6-5+
InChIKeyISRRRPABZZKBET-AATRIKPKSA-N
MW358.74 g/mol
LogP3.38
Rot. Bonds6

About (E)-3-[5-[(4-chloro-3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-pyridin-3-ylprop-2-en-1-one

(E)-3-[5-[(4-chloro-3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-pyridin-3-ylprop-2-en-1-one (PubChem CID 19554940) has the molecular formula C16H11ClN4O4 and a molecular weight of 358.74 g/mol. Its IUPAC name is (E)-3-[5-[(4-chloro-3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-pyridin-3-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[5-[(4-chloro-3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-pyridin-3-ylprop-2-en-1-one
PubChem CID19554940
Molecular FormulaC16H11ClN4O4
Molecular Weight358.74 g/mol
Exact Mass358.05
IUPAC Name(E)-3-[5-[(4-chloro-3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-pyridin-3-ylprop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Cn2cc(Cl)c([N+](=O)[O-])n2)o1)c1cccnc1
InChIInChI=1S/C16H11ClN4O4/c17-14-10-20(19-16(14)21(23)24)9-13-4-3-12(25-13)5-6-15(22)11-2-1-7-18-8-11/h1-8,10H,9H2/b6-5+
InChIKeyISRRRPABZZKBET-AATRIKPKSA-N
XLogP3.38
TPSA104.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.74
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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)-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-(4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 19541534
(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
(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)-3-[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 19543295
(E)-1-(3,4-dichlorophenyl)-3-[5-[(3-nitropyrazol-1-yl)methyl]furan-2-yl]prop-2-en-1-one
CID 19570867
2-[[5-[(4-chloro-3-nitropyrazol-1-yl)methyl]furan-2-yl]methylidene]propanedinitrile
CID 4767361
(E)-3-[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-thiophen-2-ylprop-2-en-1-one
CID 19544708
(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)-1-(4-fluorophenyl)-3-[5-[(3-nitropyrazol-1-yl)methyl]furan-2-yl]prop-2-en-1-one
CID 19551271
(E)-3-[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(2-methoxyphenyl)prop-2-en-1-one
CID 19567007
3-(5-iodofuran-2-yl)-1-pyridin-3-ylprop-2-en-1-one
CID 4227278

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[(4-chloro-3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-pyridin-3-ylprop-2-en-1-one?
The IUPAC name of (E)-3-[5-[(4-chloro-3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-pyridin-3-ylprop-2-en-1-one (CID 19554940) is (E)-3-[5-[(4-chloro-3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-pyridin-3-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-[5-[(4-chloro-3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-pyridin-3-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-[5-[(4-chloro-3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-pyridin-3-ylprop-2-en-1-one is O=C(/C=C/c1ccc(Cn2cc(Cl)c([N+](=O)[O-])n2)o1)c1cccnc1.
What is the InChIKey of (E)-3-[5-[(4-chloro-3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-pyridin-3-ylprop-2-en-1-one?
The InChIKey is ISRRRPABZZKBET-AATRIKPKSA-N. The full InChI is InChI=1S/C16H11ClN4O4/c17-14-10-20(19-16(14)21(23)24)9-13-4-3-12(25-13)5-6-15(22)11-2-1-7-18-8-11/h1-8,10H,9H2/b6-5+.
What are the key properties of (E)-3-[5-[(4-chloro-3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-pyridin-3-ylprop-2-en-1-one?
(E)-3-[5-[(4-chloro-3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-pyridin-3-ylprop-2-en-1-one has a molecular weight of 358.74 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[(4-chloro-3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-pyridin-3-ylprop-2-en-1-one is sourced from PubChem (CID 19554940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).