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

C21H19N3O5 — CID 19565312

IUPAC(E)-3-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]-1-(1-methylpyrazol-3-yl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccn(C)n2)cc1COc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H19N3O5/c1-23-12-11-17(22-23)19(25)9-7-15-8-10-20(28-2)16(13-15)14-29-21-6-4-3-5-18(21)24(26)27/h3-13H,14H2,1-2H3/b9-7+
InChIKeyZKBGGCLEZABXLU-VQHVLOKHSA-N
MW393.40 g/mol
LogP3.81
Rot. Bonds8

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

(E)-3-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]-1-(1-methylpyrazol-3-yl)prop-2-en-1-one (PubChem CID 19565312) has the molecular formula C21H19N3O5 and a molecular weight of 393.40 g/mol. Its IUPAC name is (E)-3-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]-1-(1-methylpyrazol-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]-1-(1-methylpyrazol-3-yl)prop-2-en-1-one
PubChem CID19565312
Molecular FormulaC21H19N3O5
Molecular Weight393.40 g/mol
Exact Mass393.13
IUPAC Name(E)-3-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]-1-(1-methylpyrazol-3-yl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccn(C)n2)cc1COc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H19N3O5/c1-23-12-11-17(22-23)19(25)9-7-15-8-10-20(28-2)16(13-15)14-29-21-6-4-3-5-18(21)24(26)27/h3-13H,14H2,1-2H3/b9-7+
InChIKeyZKBGGCLEZABXLU-VQHVLOKHSA-N
XLogP3.81
TPSA96.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 53.81
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-ethylpyrazol-3-yl)-3-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one
CID 19563317
(E)-3-[3-[(2-ethoxyphenoxy)methyl]-4-methoxyphenyl]-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one
CID 19544336
(E)-3-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one
CID 19559201
3-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(1-methylpyrazol-3-yl)prop-2-en-1-one
CID 4863075
(E)-1-(3-bromophenyl)-3-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one
CID 19550932
(E)-3-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]-1-(1-methylpyrazol-3-yl)prop-2-en-1-one
CID 19565313
(E)-3-[3-(ethoxymethyl)-4-methoxyphenyl]-1-(1-methylpyrazol-3-yl)prop-2-en-1-one
CID 19565405
(E)-1-[4-(difluoromethoxy)-3-methoxyphenyl]-3-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one
CID 19542997
(E)-3-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one
CID 19543630
(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)-3-[3-(ethoxymethyl)-4-methoxyphenyl]-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one
CID 19544270
(E)-3-[3-[(4-tert-butylphenoxy)methyl]-4-methoxyphenyl]-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one
CID 19543628

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]-1-(1-methylpyrazol-3-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]-1-(1-methylpyrazol-3-yl)prop-2-en-1-one (CID 19565312) is (E)-3-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]-1-(1-methylpyrazol-3-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]-1-(1-methylpyrazol-3-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]-1-(1-methylpyrazol-3-yl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2ccn(C)n2)cc1COc1ccccc1[N+](=O)[O-].
What is the InChIKey of (E)-3-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]-1-(1-methylpyrazol-3-yl)prop-2-en-1-one?
The InChIKey is ZKBGGCLEZABXLU-VQHVLOKHSA-N. The full InChI is InChI=1S/C21H19N3O5/c1-23-12-11-17(22-23)19(25)9-7-15-8-10-20(28-2)16(13-15)14-29-21-6-4-3-5-18(21)24(26)27/h3-13H,14H2,1-2H3/b9-7+.
What are the key properties of (E)-3-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]-1-(1-methylpyrazol-3-yl)prop-2-en-1-one?
(E)-3-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]-1-(1-methylpyrazol-3-yl)prop-2-en-1-one has a molecular weight of 393.40 g/mol, XLogP of 3.81, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]-1-(1-methylpyrazol-3-yl)prop-2-en-1-one is sourced from PubChem (CID 19565312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).