(E)-3-[3-(2,3-dihydro-1H-inden-5-yloxymethyl)-4-methoxyphenyl]-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one

C24H23N3O5 — CID 19544242

IUPAC(E)-3-[3-(2,3-dihydro-1H-inden-5-yloxymethyl)-4-methoxyphenyl]-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2nn(C)cc2[N+](=O)[O-])cc1COc1ccc2c(c1)CCC2
InChIInChI=1S/C24H23N3O5/c1-26-14-21(27(29)30)24(25-26)22(28)10-6-16-7-11-23(31-2)19(12-16)15-32-20-9-8-17-4-3-5-18(17)13-20/h6-14H,3-5,15H2,1-2H3/b10-6+
InChIKeySDLWXIRGPDAJGN-UXBLZVDNSA-N
MW433.46 g/mol
LogP4.30
Rot. Bonds8

About (E)-3-[3-(2,3-dihydro-1H-inden-5-yloxymethyl)-4-methoxyphenyl]-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one

(E)-3-[3-(2,3-dihydro-1H-inden-5-yloxymethyl)-4-methoxyphenyl]-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one (PubChem CID 19544242) has the molecular formula C24H23N3O5 and a molecular weight of 433.46 g/mol. Its IUPAC name is (E)-3-[3-(2,3-dihydro-1H-inden-5-yloxymethyl)-4-methoxyphenyl]-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[3-(2,3-dihydro-1H-inden-5-yloxymethyl)-4-methoxyphenyl]-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one
PubChem CID19544242
Molecular FormulaC24H23N3O5
Molecular Weight433.46 g/mol
Exact Mass433.16
IUPAC Name(E)-3-[3-(2,3-dihydro-1H-inden-5-yloxymethyl)-4-methoxyphenyl]-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2nn(C)cc2[N+](=O)[O-])cc1COc1ccc2c(c1)CCC2
InChIInChI=1S/C24H23N3O5/c1-26-14-21(27(29)30)24(25-26)22(28)10-6-16-7-11-23(31-2)19(12-16)15-32-20-9-8-17-4-3-5-18(17)13-20/h6-14H,3-5,15H2,1-2H3/b10-6+
InChIKeySDLWXIRGPDAJGN-UXBLZVDNSA-N
XLogP4.30
TPSA96.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 54.30
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-[(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
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-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one
CID 19544270
(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-(2,3-dihydro-1H-inden-5-yloxymethyl)-4-methoxyphenyl]-1-(2-ethylpyrazol-3-yl)prop-2-en-1-one
CID 19553154
(E)-1-(4-bromophenyl)-3-[3-(2,3-dihydro-1H-inden-5-yloxymethyl)-4-methoxyphenyl]prop-2-en-1-one
CID 19541319
(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-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]-1-(1-methylpyrazol-3-yl)prop-2-en-1-one
CID 19565312
(E)-1-(1-adamantyl)-3-[3-(2,3-dihydro-1H-inden-5-yloxymethyl)-4-methoxyphenyl]prop-2-en-1-one
CID 19571184
(E)-1-(2,5-dimethylpyrazol-3-yl)-3-[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]prop-2-en-1-one
CID 19565571
(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)-3-[3-(2,3-dihydro-1H-inden-5-yloxymethyl)-4-methoxyphenyl]-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one?
The IUPAC name of (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) is (E)-3-[3-(2,3-dihydro-1H-inden-5-yloxymethyl)-4-methoxyphenyl]-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[3-(2,3-dihydro-1H-inden-5-yloxymethyl)-4-methoxyphenyl]-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[3-(2,3-dihydro-1H-inden-5-yloxymethyl)-4-methoxyphenyl]-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2nn(C)cc2[N+](=O)[O-])cc1COc1ccc2c(c1)CCC2.
What is the InChIKey of (E)-3-[3-(2,3-dihydro-1H-inden-5-yloxymethyl)-4-methoxyphenyl]-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one?
The InChIKey is SDLWXIRGPDAJGN-UXBLZVDNSA-N. The full InChI is InChI=1S/C24H23N3O5/c1-26-14-21(27(29)30)24(25-26)22(28)10-6-16-7-11-23(31-2)19(12-16)15-32-20-9-8-17-4-3-5-18(17)13-20/h6-14H,3-5,15H2,1-2H3/b10-6+.
What are the key properties of (E)-3-[3-(2,3-dihydro-1H-inden-5-yloxymethyl)-4-methoxyphenyl]-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one?
(E)-3-[3-(2,3-dihydro-1H-inden-5-yloxymethyl)-4-methoxyphenyl]-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one has a molecular weight of 433.46 g/mol, XLogP of 4.30, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(2,3-dihydro-1H-inden-5-yloxymethyl)-4-methoxyphenyl]-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one is sourced from PubChem (CID 19544242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).