(E)-3-[3-(ethoxymethyl)-4-methoxyphenyl]-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one

C17H19N3O5 — CID 19544270

IUPAC(E)-3-[3-(ethoxymethyl)-4-methoxyphenyl]-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one
SMILESCCOCc1cc(/C=C/C(=O)c2nn(C)cc2[N+](=O)[O-])ccc1OC
InChIInChI=1S/C17H19N3O5/c1-4-25-11-13-9-12(6-8-16(13)24-3)5-7-15(21)17-14(20(22)23)10-19(2)18-17/h5-10H,4,11H2,1-3H3/b7-5+
InChIKeyWATHKFHGWPAXCD-FNORWQNLSA-N
MW345.36 g/mol
LogP2.77
Rot. Bonds8

About (E)-3-[3-(ethoxymethyl)-4-methoxyphenyl]-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one

(E)-3-[3-(ethoxymethyl)-4-methoxyphenyl]-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one (PubChem CID 19544270) has the molecular formula C17H19N3O5 and a molecular weight of 345.36 g/mol. Its IUPAC name is (E)-3-[3-(ethoxymethyl)-4-methoxyphenyl]-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[3-(ethoxymethyl)-4-methoxyphenyl]-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one
PubChem CID19544270
Molecular FormulaC17H19N3O5
Molecular Weight345.36 g/mol
Exact Mass345.13
IUPAC Name(E)-3-[3-(ethoxymethyl)-4-methoxyphenyl]-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one
SMILESCCOCc1cc(/C=C/C(=O)c2nn(C)cc2[N+](=O)[O-])ccc1OC
InChIInChI=1S/C17H19N3O5/c1-4-25-11-13-9-12(6-8-16(13)24-3)5-7-15(21)17-14(20(22)23)10-19(2)18-17/h5-10H,4,11H2,1-3H3/b7-5+
InChIKeyWATHKFHGWPAXCD-FNORWQNLSA-N
XLogP2.77
TPSA96.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 52.77
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)-3-[3-[(2-ethoxyphenoxy)methyl]-4-methoxyphenyl]-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one
CID 19544336
(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)-3-[3-(2,3-dihydro-1H-inden-5-yloxymethyl)-4-methoxyphenyl]-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one
CID 19544242
4-[[2-methoxy-5-[(E)-3-(1-methyl-4-nitropyrazol-3-yl)-3-oxoprop-1-enyl]phenyl]methoxy]benzonitrile
CID 19543624
(E)-3-[3-(ethoxymethyl)-4-methoxyphenyl]-1-(1-methylpyrazol-3-yl)prop-2-en-1-one
CID 19565405
(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-(chloromethyl)-4-methoxyphenyl]-1-(4-chloro-1-methylpyrazol-3-yl)prop-2-en-1-one
CID 19567282
(E)-3-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]-1-(1-methylpyrazol-3-yl)prop-2-en-1-one
CID 19565312
(E)-1-(4-chloro-1-methylpyrazol-3-yl)-3-[3-[(2-ethoxyphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19567406
(E)-1-(4-chloro-1-methylpyrazol-3-yl)-3-[4-methoxy-3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]prop-2-en-1-one
CID 19567364
(E)-1-(1-ethylpyrazol-3-yl)-3-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one
CID 19563317

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(ethoxymethyl)-4-methoxyphenyl]-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-[3-(ethoxymethyl)-4-methoxyphenyl]-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one (CID 19544270) is (E)-3-[3-(ethoxymethyl)-4-methoxyphenyl]-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[3-(ethoxymethyl)-4-methoxyphenyl]-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[3-(ethoxymethyl)-4-methoxyphenyl]-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one is CCOCc1cc(/C=C/C(=O)c2nn(C)cc2[N+](=O)[O-])ccc1OC.
What is the InChIKey of (E)-3-[3-(ethoxymethyl)-4-methoxyphenyl]-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one?
The InChIKey is WATHKFHGWPAXCD-FNORWQNLSA-N. The full InChI is InChI=1S/C17H19N3O5/c1-4-25-11-13-9-12(6-8-16(13)24-3)5-7-15(21)17-14(20(22)23)10-19(2)18-17/h5-10H,4,11H2,1-3H3/b7-5+.
What are the key properties of (E)-3-[3-(ethoxymethyl)-4-methoxyphenyl]-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one?
(E)-3-[3-(ethoxymethyl)-4-methoxyphenyl]-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one has a molecular weight of 345.36 g/mol, XLogP of 2.77, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(ethoxymethyl)-4-methoxyphenyl]-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one is sourced from PubChem (CID 19544270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).