(E)-3-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one

C26H21N3O2S — CID 19544512

IUPAC(E)-3-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccc3c(c2)Nc2ccccc2S3)cc1Cn1cccn1
InChIInChI=1S/C26H21N3O2S/c1-31-24-11-8-18(15-20(24)17-29-14-4-13-27-29)7-10-23(30)19-9-12-26-22(16-19)28-21-5-2-3-6-25(21)32-26/h2-16,28H,17H2,1H3/b10-7+
InChIKeyFVZNGCYMKBBJHX-JXMROGBWSA-N
MW439.54 g/mol
LogP6.04
Rot. Bonds6

About (E)-3-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one

(E)-3-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one (PubChem CID 19544512) has the molecular formula C26H21N3O2S and a molecular weight of 439.54 g/mol. Its IUPAC name is (E)-3-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one
PubChem CID19544512
Molecular FormulaC26H21N3O2S
Molecular Weight439.54 g/mol
Exact Mass439.14
IUPAC Name(E)-3-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccc3c(c2)Nc2ccccc2S3)cc1Cn1cccn1
InChIInChI=1S/C26H21N3O2S/c1-31-24-11-8-18(15-20(24)17-29-14-4-13-27-29)7-10-23(30)19-9-12-26-22(16-19)28-21-5-2-3-6-25(21)32-26/h2-16,28H,17H2,1H3/b10-7+
InChIKeyFVZNGCYMKBBJHX-JXMROGBWSA-N
XLogP6.04
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.54
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(3,4-dimethoxyphenyl)-3-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]prop-2-en-1-one
CID 19561057
(E)-3-[4-methoxy-3-(thiomorpholin-4-ylmethyl)phenyl]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one
CID 19544447
(E)-3-[3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one
CID 19544560
(E)-1-(3-hydroxyphenyl)-3-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]prop-2-en-1-one
CID 19562833
1-(1,3-benzodioxol-5-yl)-3-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]prop-2-en-1-one
CID 3461109
(E)-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one
CID 19544375
(E)-3-(1-ethylpyrazol-4-yl)-1-(10H-phenothiazin-2-yl)prop-2-en-1-one
CID 19544436
2-[2-ethoxy-4-[(E)-3-oxo-3-(10H-phenothiazin-2-yl)prop-1-enyl]phenoxy]-N-(2-methoxyphenyl)acetamide
CID 19544600
(E)-1-(2,4-dihydroxyphenyl)-3-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]prop-2-en-1-one
CID 19540722
(E)-3-[4-(diethylamino)phenyl]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one
CID 19544437
2-[[2-methoxy-5-[(E)-3-oxo-3-(10H-phenothiazin-2-yl)prop-1-enyl]phenyl]methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 19544467
(E)-3-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]-1-(3-methoxyphenyl)prop-2-en-1-one
CID 19560711

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one (CID 19544512) is (E)-3-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2ccc3c(c2)Nc2ccccc2S3)cc1Cn1cccn1.
What is the InChIKey of (E)-3-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one?
The InChIKey is FVZNGCYMKBBJHX-JXMROGBWSA-N. The full InChI is InChI=1S/C26H21N3O2S/c1-31-24-11-8-18(15-20(24)17-29-14-4-13-27-29)7-10-23(30)19-9-12-26-22(16-19)28-21-5-2-3-6-25(21)32-26/h2-16,28H,17H2,1H3/b10-7+.
What are the key properties of (E)-3-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one?
(E)-3-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one has a molecular weight of 439.54 g/mol, XLogP of 6.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one is sourced from PubChem (CID 19544512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).