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

C23H23N3O5 — CID 19563110

IUPAC(E)-1-(1,5-dimethylpyrazol-4-yl)-3-[4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2cnn(C)c2C)cc1COc1ccc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C23H23N3O5/c1-15-5-9-23(20(11-15)26(28)29)31-14-18-12-17(7-10-22(18)30-4)6-8-21(27)19-13-24-25(3)16(19)2/h5-13H,14H2,1-4H3/b8-6+
InChIKeyMMXDIPZBYLXWKC-SOFGYWHQSA-N
MW421.45 g/mol
LogP4.43
Rot. Bonds8

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

(E)-1-(1,5-dimethylpyrazol-4-yl)-3-[4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one (PubChem CID 19563110) has the molecular formula C23H23N3O5 and a molecular weight of 421.45 g/mol. Its IUPAC name is (E)-1-(1,5-dimethylpyrazol-4-yl)-3-[4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(1,5-dimethylpyrazol-4-yl)-3-[4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one
PubChem CID19563110
Molecular FormulaC23H23N3O5
Molecular Weight421.45 g/mol
Exact Mass421.16
IUPAC Name(E)-1-(1,5-dimethylpyrazol-4-yl)-3-[4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2cnn(C)c2C)cc1COc1ccc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C23H23N3O5/c1-15-5-9-23(20(11-15)26(28)29)31-14-18-12-17(7-10-22(18)30-4)6-8-21(27)19-13-24-25(3)16(19)2/h5-13H,14H2,1-4H3/b8-6+
InChIKeyMMXDIPZBYLXWKC-SOFGYWHQSA-N
XLogP4.43
TPSA96.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 54.43
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-(1,5-dimethylpyrazol-4-yl)-3-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19563280
(E)-1-(4-chloro-1-methylpyrazol-3-yl)-3-[4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one
CID 19567262
(E)-1-(4-imidazol-1-ylphenyl)-3-[4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one
CID 19569691
(E)-1-(1,5-dimethylpyrazol-4-yl)-3-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-en-1-one
CID 19563164
(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one
CID 19556653
(E)-3-[4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]phenyl]-1-(5-propylthiophen-2-yl)prop-2-en-1-one
CID 19545046
(E)-1-(1,5-dimethylpyrazol-4-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 19563093
(E)-3-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]-1-(1-methylpyrazol-3-yl)prop-2-en-1-one
CID 19565312
(E)-3-[4-methoxy-3-[(5-methyl-2-nitrophenoxy)methyl]phenyl]-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one
CID 19559370
(E)-3-[3-[(4-chloro-2-methylphenoxy)methyl]-4-methoxyphenyl]-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one
CID 19540953
(E)-1-(2,4-dihydroxyphenyl)-3-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]prop-2-en-1-one
CID 19571307
(E)-3-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-1-(3-methylphenyl)prop-2-en-1-one
CID 19570878

Frequently Asked Questions

What is the IUPAC name of (E)-1-(1,5-dimethylpyrazol-4-yl)-3-[4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(1,5-dimethylpyrazol-4-yl)-3-[4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one (CID 19563110) is (E)-1-(1,5-dimethylpyrazol-4-yl)-3-[4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(1,5-dimethylpyrazol-4-yl)-3-[4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(1,5-dimethylpyrazol-4-yl)-3-[4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2cnn(C)c2C)cc1COc1ccc(C)cc1[N+](=O)[O-].
What is the InChIKey of (E)-1-(1,5-dimethylpyrazol-4-yl)-3-[4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one?
The InChIKey is MMXDIPZBYLXWKC-SOFGYWHQSA-N. The full InChI is InChI=1S/C23H23N3O5/c1-15-5-9-23(20(11-15)26(28)29)31-14-18-12-17(7-10-22(18)30-4)6-8-21(27)19-13-24-25(3)16(19)2/h5-13H,14H2,1-4H3/b8-6+.
What are the key properties of (E)-1-(1,5-dimethylpyrazol-4-yl)-3-[4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one?
(E)-1-(1,5-dimethylpyrazol-4-yl)-3-[4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one has a molecular weight of 421.45 g/mol, XLogP of 4.43, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1,5-dimethylpyrazol-4-yl)-3-[4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one is sourced from PubChem (CID 19563110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).