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

C22H21N3O5 — CID 19563317

IUPAC(E)-1-(1-ethylpyrazol-3-yl)-3-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one
SMILESCCn1ccc(C(=O)/C=C/c2ccc(OC)c(COc3ccccc3[N+](=O)[O-])c2)n1
InChIInChI=1S/C22H21N3O5/c1-3-24-13-12-18(23-24)20(26)10-8-16-9-11-21(29-2)17(14-16)15-30-22-7-5-4-6-19(22)25(27)28/h4-14H,3,15H2,1-2H3/b10-8+
InChIKeyZJEDGJQNBNRGBP-CSKARUKUSA-N
MW407.43 g/mol
LogP4.29
Rot. Bonds9

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

(E)-1-(1-ethylpyrazol-3-yl)-3-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one (PubChem CID 19563317) has the molecular formula C22H21N3O5 and a molecular weight of 407.43 g/mol. Its IUPAC name is (E)-1-(1-ethylpyrazol-3-yl)-3-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(1-ethylpyrazol-3-yl)-3-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one
PubChem CID19563317
Molecular FormulaC22H21N3O5
Molecular Weight407.43 g/mol
Exact Mass407.15
IUPAC Name(E)-1-(1-ethylpyrazol-3-yl)-3-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one
SMILESCCn1ccc(C(=O)/C=C/c2ccc(OC)c(COc3ccccc3[N+](=O)[O-])c2)n1
InChIInChI=1S/C22H21N3O5/c1-3-24-13-12-18(23-24)20(26)10-8-16-9-11-21(29-2)17(14-16)15-30-22-7-5-4-6-19(22)25(27)28/h4-14H,3,15H2,1-2H3/b10-8+
InChIKeyZJEDGJQNBNRGBP-CSKARUKUSA-N
XLogP4.29
TPSA96.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 54.29
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-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]-1-(1-methylpyrazol-3-yl)prop-2-en-1-one
CID 19565312
(E)-3-[3-[(2,6-dimethylphenoxy)methyl]-4-methoxyphenyl]-1-(1-ethylpyrazol-3-yl)prop-2-en-1-one
CID 19563308
(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-nitrophenoxy)methyl]phenyl]-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one
CID 19559201
(E)-3-[3-[(2-chloro-4-methylphenoxy)methyl]-4-methoxyphenyl]-1-(1-ethylpyrazol-3-yl)prop-2-en-1-one
CID 19563448
(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-dimethoxyphenyl)-1-(1-ethylpyrazol-3-yl)prop-2-en-1-one
CID 19563331
(E)-3-[3-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-4-methoxyphenyl]-1-(1-ethylpyrazol-3-yl)prop-2-en-1-one
CID 19563293
(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-(2-nitrophenyl)prop-2-en-1-one
CID 19560992
(E)-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(2-nitrophenyl)prop-2-en-1-one
CID 19560972
(E)-3-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]-1-(1-ethylpyrazol-3-yl)prop-2-en-1-one
CID 19563468

Frequently Asked Questions

What is the IUPAC name of (E)-1-(1-ethylpyrazol-3-yl)-3-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(1-ethylpyrazol-3-yl)-3-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one (CID 19563317) is (E)-1-(1-ethylpyrazol-3-yl)-3-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(1-ethylpyrazol-3-yl)-3-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(1-ethylpyrazol-3-yl)-3-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one is CCn1ccc(C(=O)/C=C/c2ccc(OC)c(COc3ccccc3[N+](=O)[O-])c2)n1.
What is the InChIKey of (E)-1-(1-ethylpyrazol-3-yl)-3-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one?
The InChIKey is ZJEDGJQNBNRGBP-CSKARUKUSA-N. The full InChI is InChI=1S/C22H21N3O5/c1-3-24-13-12-18(23-24)20(26)10-8-16-9-11-21(29-2)17(14-16)15-30-22-7-5-4-6-19(22)25(27)28/h4-14H,3,15H2,1-2H3/b10-8+.
What are the key properties of (E)-1-(1-ethylpyrazol-3-yl)-3-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one?
(E)-1-(1-ethylpyrazol-3-yl)-3-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one has a molecular weight of 407.43 g/mol, XLogP of 4.29, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1-ethylpyrazol-3-yl)-3-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one is sourced from PubChem (CID 19563317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).