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

C22H22N4O4 — CID 19560870

IUPAC(E)-3-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Cn2cc([N+](=O)[O-])cn2)o1)c1ccc(N2CCCCC2)cc1
InChIInChI=1S/C22H22N4O4/c27-22(17-4-6-18(7-5-17)24-12-2-1-3-13-24)11-10-20-8-9-21(30-20)16-25-15-19(14-23-25)26(28)29/h4-11,14-15H,1-3,12-13,16H2/b11-10+
InChIKeyKAKQDJZVGOHDAX-ZHACJKMWSA-N
MW406.44 g/mol
LogP4.32
Rot. Bonds7

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

(E)-3-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one (PubChem CID 19560870) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is (E)-3-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one
PubChem CID19560870
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC Name(E)-3-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Cn2cc([N+](=O)[O-])cn2)o1)c1ccc(N2CCCCC2)cc1
InChIInChI=1S/C22H22N4O4/c27-22(17-4-6-18(7-5-17)24-12-2-1-3-13-24)11-10-20-8-9-21(30-20)16-25-15-19(14-23-25)26(28)29/h4-11,14-15H,1-3,12-13,16H2/b11-10+
InChIKeyKAKQDJZVGOHDAX-ZHACJKMWSA-N
XLogP4.32
TPSA94.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 54.32
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-[(4-chloro-3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 19541534
(E)-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one
CID 19560756
(E)-1-(5-ethylthiophen-2-yl)-3-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]prop-2-en-1-one
CID 19557100
[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methanol
CID 66928816
(E)-3-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one
CID 19560841
(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-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 19543295
N,N-dicyclohexyl-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 19575313
(E)-3-(6-nitro-1,3-benzodioxol-5-yl)-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one
CID 19560815
(E)-3-[5-[(3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-pyridin-3-ylprop-2-en-1-one
CID 19555026
(E)-1-(3,4-dichlorophenyl)-3-[5-[(3-nitropyrazol-1-yl)methyl]furan-2-yl]prop-2-en-1-one
CID 19570867
(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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one (CID 19560870) is (E)-3-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one is O=C(/C=C/c1ccc(Cn2cc([N+](=O)[O-])cn2)o1)c1ccc(N2CCCCC2)cc1.
What is the InChIKey of (E)-3-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one?
The InChIKey is KAKQDJZVGOHDAX-ZHACJKMWSA-N. The full InChI is InChI=1S/C22H22N4O4/c27-22(17-4-6-18(7-5-17)24-12-2-1-3-13-24)11-10-20-8-9-21(30-20)16-25-15-19(14-23-25)26(28)29/h4-11,14-15H,1-3,12-13,16H2/b11-10+.
What are the key properties of (E)-3-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one?
(E)-3-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one has a molecular weight of 406.44 g/mol, XLogP of 4.32, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one is sourced from PubChem (CID 19560870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).