(E)-1-(2,5-dimethylpyrazol-3-yl)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-en-1-one

C22H21N3O5 — CID 19565616

IUPAC(E)-1-(2,5-dimethylpyrazol-3-yl)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2cc(C)nn2C)ccc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H21N3O5/c1-15-12-19(24(2)23-15)20(26)10-6-16-7-11-21(22(13-16)29-3)30-14-17-4-8-18(9-5-17)25(27)28/h4-13H,14H2,1-3H3/b10-6+
InChIKeyICLINAAPGPGTQJ-UXBLZVDNSA-N
MW407.43 g/mol
LogP4.12
Rot. Bonds8

About (E)-1-(2,5-dimethylpyrazol-3-yl)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-en-1-one

(E)-1-(2,5-dimethylpyrazol-3-yl)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-en-1-one (PubChem CID 19565616) has the molecular formula C22H21N3O5 and a molecular weight of 407.43 g/mol. Its IUPAC name is (E)-1-(2,5-dimethylpyrazol-3-yl)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,5-dimethylpyrazol-3-yl)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-en-1-one
PubChem CID19565616
Molecular FormulaC22H21N3O5
Molecular Weight407.43 g/mol
Exact Mass407.15
IUPAC Name(E)-1-(2,5-dimethylpyrazol-3-yl)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2cc(C)nn2C)ccc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H21N3O5/c1-15-12-19(24(2)23-15)20(26)10-6-16-7-11-21(22(13-16)29-3)30-14-17-4-8-18(9-5-17)25(27)28/h4-13H,14H2,1-3H3/b10-6+
InChIKeyICLINAAPGPGTQJ-UXBLZVDNSA-N
XLogP4.12
TPSA96.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 54.12
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)-1-(2,5-dimethylpyrazol-3-yl)-3-[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]prop-2-en-1-one
CID 19565571
(E)-1-(2-ethylpyrazol-3-yl)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-en-1-one
CID 19553169
(E)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 19555143
(E)-1-(4-hydroxy-3-methoxyphenyl)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-en-1-one
CID 19566784
(E)-1-(4-bromophenyl)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-en-1-one
CID 19541336
(E)-3-[3-[(2,5-dimethylphenoxy)methyl]-4-methoxyphenyl]-1-(2,5-dimethylpyrazol-3-yl)prop-2-en-1-one
CID 19565623
(E)-1-(2,5-dimethylpyrazol-3-yl)-3-[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one
CID 19567196
(E)-3-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1-(2,5-dimethylpyrazol-3-yl)prop-2-en-1-one
CID 19567180
(NE)-N-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]hydroxylamine
CID 6898086
(E)-1-(2,5-dimethylpyrazol-3-yl)-3-[4-methoxy-3-[(2-prop-2-enylphenoxy)methyl]phenyl]prop-2-en-1-one
CID 19567198
2-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 4224032
(E)-1-(1,5-dimethylpyrazol-4-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 19563093

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2,5-dimethylpyrazol-3-yl)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(2,5-dimethylpyrazol-3-yl)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-en-1-one (CID 19565616) is (E)-1-(2,5-dimethylpyrazol-3-yl)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2,5-dimethylpyrazol-3-yl)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(2,5-dimethylpyrazol-3-yl)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-en-1-one is COc1cc(/C=C/C(=O)c2cc(C)nn2C)ccc1OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (E)-1-(2,5-dimethylpyrazol-3-yl)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-en-1-one?
The InChIKey is ICLINAAPGPGTQJ-UXBLZVDNSA-N. The full InChI is InChI=1S/C22H21N3O5/c1-15-12-19(24(2)23-15)20(26)10-6-16-7-11-21(22(13-16)29-3)30-14-17-4-8-18(9-5-17)25(27)28/h4-13H,14H2,1-3H3/b10-6+.
What are the key properties of (E)-1-(2,5-dimethylpyrazol-3-yl)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-en-1-one?
(E)-1-(2,5-dimethylpyrazol-3-yl)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-en-1-one has a molecular weight of 407.43 g/mol, XLogP of 4.12, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,5-dimethylpyrazol-3-yl)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-en-1-one is sourced from PubChem (CID 19565616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).