(E)-3-[5-[(4-chloro-3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one

C18H14ClN3O6 — CID 19566791

IUPAC(E)-3-[5-[(4-chloro-3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(C(=O)/C=C/c2ccc(Cn3cc(Cl)c([N+](=O)[O-])n3)o2)ccc1O
InChIInChI=1S/C18H14ClN3O6/c1-27-17-8-11(2-6-16(17)24)15(23)7-5-12-3-4-13(28-12)9-21-10-14(19)18(20-21)22(25)26/h2-8,10,24H,9H2,1H3/b7-5+
InChIKeyBKNWBDULTNBGSY-FNORWQNLSA-N
MW403.78 g/mol
LogP3.70
Rot. Bonds7

About (E)-3-[5-[(4-chloro-3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one

(E)-3-[5-[(4-chloro-3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one (PubChem CID 19566791) has the molecular formula C18H14ClN3O6 and a molecular weight of 403.78 g/mol. Its IUPAC name is (E)-3-[5-[(4-chloro-3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[5-[(4-chloro-3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
PubChem CID19566791
Molecular FormulaC18H14ClN3O6
Molecular Weight403.78 g/mol
Exact Mass403.06
IUPAC Name(E)-3-[5-[(4-chloro-3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(C(=O)/C=C/c2ccc(Cn3cc(Cl)c([N+](=O)[O-])n3)o2)ccc1O
InChIInChI=1S/C18H14ClN3O6/c1-27-17-8-11(2-6-16(17)24)15(23)7-5-12-3-4-13(28-12)9-21-10-14(19)18(20-21)22(25)26/h2-8,10,24H,9H2,1H3/b7-5+
InChIKeyBKNWBDULTNBGSY-FNORWQNLSA-N
XLogP3.70
TPSA120.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.78
LogP ≤ 53.70
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)-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-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-morpholin-4-ylphenyl)prop-2-en-1-one
CID 19541534
(E)-3-[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(2-methoxyphenyl)prop-2-en-1-one
CID 19567007
(E)-1-(3,4-dichlorophenyl)-3-[5-[(3-nitropyrazol-1-yl)methyl]furan-2-yl]prop-2-en-1-one
CID 19570867
(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-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 19543295
(E)-3-[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 19566746
2-[[5-[(4-chloro-3-nitropyrazol-1-yl)methyl]furan-2-yl]methylidene]propanedinitrile
CID 4767361
3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 2902849
1-[5-[(4-chloro-3-nitropyrazol-1-yl)methyl]furan-2-yl]propan-2-amine
CID 170865082
(E)-3-[5-[(2-chlorophenoxy)methyl]furan-2-yl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 19561043

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[(4-chloro-3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (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) is (E)-3-[5-[(4-chloro-3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[5-[(4-chloro-3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[5-[(4-chloro-3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one is COc1cc(C(=O)/C=C/c2ccc(Cn3cc(Cl)c([N+](=O)[O-])n3)o2)ccc1O.
What is the InChIKey of (E)-3-[5-[(4-chloro-3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one?
The InChIKey is BKNWBDULTNBGSY-FNORWQNLSA-N. The full InChI is InChI=1S/C18H14ClN3O6/c1-27-17-8-11(2-6-16(17)24)15(23)7-5-12-3-4-13(28-12)9-21-10-14(19)18(20-21)22(25)26/h2-8,10,24H,9H2,1H3/b7-5+.
What are the key properties of (E)-3-[5-[(4-chloro-3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one?
(E)-3-[5-[(4-chloro-3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one has a molecular weight of 403.78 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 8 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-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 19566791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).