(E)-3-(1-ethylpyrazol-4-yl)-1-(10H-phenothiazin-2-yl)prop-2-en-1-one

C20H17N3OS — CID 19544436

IUPAC(E)-3-(1-ethylpyrazol-4-yl)-1-(10H-phenothiazin-2-yl)prop-2-en-1-one
SMILESCCn1cc(/C=C/C(=O)c2ccc3c(c2)Nc2ccccc2S3)cn1
InChIInChI=1S/C20H17N3OS/c1-2-23-13-14(12-21-23)7-9-18(24)15-8-10-20-17(11-15)22-16-5-3-4-6-19(16)25-20/h3-13,22H,2H2,1H3/b9-7+
InChIKeyAXINUBORPULYLU-VQHVLOKHSA-N
MW347.44 g/mol
LogP5.01
Rot. Bonds4

About (E)-3-(1-ethylpyrazol-4-yl)-1-(10H-phenothiazin-2-yl)prop-2-en-1-one

(E)-3-(1-ethylpyrazol-4-yl)-1-(10H-phenothiazin-2-yl)prop-2-en-1-one (PubChem CID 19544436) has the molecular formula C20H17N3OS and a molecular weight of 347.44 g/mol. Its IUPAC name is (E)-3-(1-ethylpyrazol-4-yl)-1-(10H-phenothiazin-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1-ethylpyrazol-4-yl)-1-(10H-phenothiazin-2-yl)prop-2-en-1-one
PubChem CID19544436
Molecular FormulaC20H17N3OS
Molecular Weight347.44 g/mol
Exact Mass347.11
IUPAC Name(E)-3-(1-ethylpyrazol-4-yl)-1-(10H-phenothiazin-2-yl)prop-2-en-1-one
SMILESCCn1cc(/C=C/C(=O)c2ccc3c(c2)Nc2ccccc2S3)cn1
InChIInChI=1S/C20H17N3OS/c1-2-23-13-14(12-21-23)7-9-18(24)15-8-10-20-17(11-15)22-16-5-3-4-6-19(16)25-20/h3-13,22H,2H2,1H3/b9-7+
InChIKeyAXINUBORPULYLU-VQHVLOKHSA-N
XLogP5.01
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.44
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-(diethylamino)phenyl]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one
CID 19544437
(E)-3-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one
CID 19544512
(E)-3-(1-ethylpyrazol-4-yl)-1-(4-methylphenyl)prop-2-en-1-one
CID 19584527
(E)-1-(10H-phenothiazin-2-yl)-3-(1H-pyrrol-2-yl)prop-2-en-1-one
CID 19544559
(E,4Z)-4-benzylidene-1-(10H-phenothiazin-2-yl)non-2-en-1-one
CID 19544577
(E)-3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one
CID 139237555
(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)-3-(5-bromo-2-fluorophenyl)-1-(10H-phenothiazin-2-yl)prop-2-en-1-one
CID 19544580
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-dichlorophenyl)-3-(1-ethylpyrazol-4-yl)prop-2-en-1-one
CID 19562963
(E)-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one
CID 19544375

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-ethylpyrazol-4-yl)-1-(10H-phenothiazin-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(1-ethylpyrazol-4-yl)-1-(10H-phenothiazin-2-yl)prop-2-en-1-one (CID 19544436) is (E)-3-(1-ethylpyrazol-4-yl)-1-(10H-phenothiazin-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1-ethylpyrazol-4-yl)-1-(10H-phenothiazin-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(1-ethylpyrazol-4-yl)-1-(10H-phenothiazin-2-yl)prop-2-en-1-one is CCn1cc(/C=C/C(=O)c2ccc3c(c2)Nc2ccccc2S3)cn1.
What is the InChIKey of (E)-3-(1-ethylpyrazol-4-yl)-1-(10H-phenothiazin-2-yl)prop-2-en-1-one?
The InChIKey is AXINUBORPULYLU-VQHVLOKHSA-N. The full InChI is InChI=1S/C20H17N3OS/c1-2-23-13-14(12-21-23)7-9-18(24)15-8-10-20-17(11-15)22-16-5-3-4-6-19(16)25-20/h3-13,22H,2H2,1H3/b9-7+.
What are the key properties of (E)-3-(1-ethylpyrazol-4-yl)-1-(10H-phenothiazin-2-yl)prop-2-en-1-one?
(E)-3-(1-ethylpyrazol-4-yl)-1-(10H-phenothiazin-2-yl)prop-2-en-1-one has a molecular weight of 347.44 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-ethylpyrazol-4-yl)-1-(10H-phenothiazin-2-yl)prop-2-en-1-one is sourced from PubChem (CID 19544436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).