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

C22H21N3O5 — CID 19565571

IUPAC(E)-1-(2,5-dimethylpyrazol-3-yl)-3-[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2cc(C)nn2C)cc1COc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H21N3O5/c1-15-12-20(24(2)23-15)21(26)10-4-16-5-11-22(29-3)17(13-16)14-30-19-8-6-18(7-9-19)25(27)28/h4-13H,14H2,1-3H3/b10-4+
InChIKeyYPXJCXPLGBGKNE-ONNFQVAWSA-N
MW407.43 g/mol
LogP4.12
Rot. Bonds8

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

(E)-1-(2,5-dimethylpyrazol-3-yl)-3-[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]prop-2-en-1-one (PubChem CID 19565571) 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-[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,5-dimethylpyrazol-3-yl)-3-[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]prop-2-en-1-one
PubChem CID19565571
Molecular FormulaC22H21N3O5
Molecular Weight407.43 g/mol
Exact Mass407.15
IUPAC Name(E)-1-(2,5-dimethylpyrazol-3-yl)-3-[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2cc(C)nn2C)cc1COc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H21N3O5/c1-15-12-20(24(2)23-15)21(26)10-4-16-5-11-22(29-3)17(13-16)14-30-19-8-6-18(7-9-19)25(27)28/h4-13H,14H2,1-3H3/b10-4+
InChIKeyYPXJCXPLGBGKNE-ONNFQVAWSA-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-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-en-1-one
CID 19565616
(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)-1-(2,5-dimethylpyrazol-3-yl)-3-[4-methoxy-3-[(2-prop-2-enylphenoxy)methyl]phenyl]prop-2-en-1-one
CID 19567198
(E)-1-(5-ethylthiophen-2-yl)-3-[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]prop-2-en-1-one
CID 19557036
4-[[2-methoxy-5-[(E)-3-(1-methyl-4-nitropyrazol-3-yl)-3-oxoprop-1-enyl]phenyl]methoxy]benzonitrile
CID 19543624
(E)-3-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one
CID 19543630
(E)-3-[3-[(4-tert-butylphenoxy)methyl]-4-methoxyphenyl]-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one
CID 19543628
(E)-1-(3,4-dimethoxyphenyl)-3-[4-methoxy-3-[(3-nitrophenoxy)methyl]phenyl]prop-2-en-1-one
CID 19561079
4-[(2-methoxy-5-nitrophenyl)methoxy]benzaldehyde
CID 43212533
(E)-1-(1-ethyl-3-methylpyrazol-4-yl)-3-[4-methoxy-3-[(4-methoxyphenoxy)methyl]phenyl]prop-2-en-1-one
CID 19554681
(E)-3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-1-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one
CID 19554886

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2,5-dimethylpyrazol-3-yl)-3-[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(2,5-dimethylpyrazol-3-yl)-3-[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]prop-2-en-1-one (CID 19565571) is (E)-1-(2,5-dimethylpyrazol-3-yl)-3-[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2,5-dimethylpyrazol-3-yl)-3-[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(2,5-dimethylpyrazol-3-yl)-3-[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2cc(C)nn2C)cc1COc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (E)-1-(2,5-dimethylpyrazol-3-yl)-3-[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]prop-2-en-1-one?
The InChIKey is YPXJCXPLGBGKNE-ONNFQVAWSA-N. The full InChI is InChI=1S/C22H21N3O5/c1-15-12-20(24(2)23-15)21(26)10-4-16-5-11-22(29-3)17(13-16)14-30-19-8-6-18(7-9-19)25(27)28/h4-13H,14H2,1-3H3/b10-4+.
What are the key properties of (E)-1-(2,5-dimethylpyrazol-3-yl)-3-[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]prop-2-en-1-one?
(E)-1-(2,5-dimethylpyrazol-3-yl)-3-[4-methoxy-3-[(4-nitrophenoxy)methyl]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-[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]prop-2-en-1-one is sourced from PubChem (CID 19565571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).