(2E)-2-[[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylidene]-3,4-dihydronaphthalen-1-one

C19H19ClN2O3S — CID 7946905

IUPAC(2E)-2-[[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylidene]-3,4-dihydronaphthalen-1-one
SMILESCc1nn([C@@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C1\CCc2ccccc2C1=O
InChIInChI=1S/C19H19ClN2O3S/c1-12-17(19(20)22(21-12)15-8-9-26(24,25)11-15)10-14-7-6-13-4-2-3-5-16(13)18(14)23/h2-5,10,15H,6-9,11H2,1H3/b14-10+/t15-/m1/s1
InChIKeyKRZWRYHLFAAHGL-YVGNARHYSA-N
MW390.89 g/mol
LogP3.42
Rot. Bonds2

About (2E)-2-[[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylidene]-3,4-dihydronaphthalen-1-one

(2E)-2-[[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylidene]-3,4-dihydronaphthalen-1-one (PubChem CID 7946905) has the molecular formula C19H19ClN2O3S and a molecular weight of 390.89 g/mol. Its IUPAC name is (2E)-2-[[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylidene]-3,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name(2E)-2-[[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylidene]-3,4-dihydronaphthalen-1-one
PubChem CID7946905
Molecular FormulaC19H19ClN2O3S
Molecular Weight390.89 g/mol
Exact Mass390.08
IUPAC Name(2E)-2-[[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylidene]-3,4-dihydronaphthalen-1-one
SMILESCc1nn([C@@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C1\CCc2ccccc2C1=O
InChIInChI=1S/C19H19ClN2O3S/c1-12-17(19(20)22(21-12)15-8-9-26(24,25)11-15)10-14-7-6-13-4-2-3-5-16(13)18(14)23/h2-5,10,15H,6-9,11H2,1H3/b14-10+/t15-/m1/s1
InChIKeyKRZWRYHLFAAHGL-YVGNARHYSA-N
XLogP3.42
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.89
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2E)-2-[[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylidene]-3H-inden-1-one
CID 8857032
(4E)-2-(2-bromophenyl)-4-[[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylidene]-1,3-oxazol-5-one
CID 97435425
(Z)-N-(benzimidazol-1-yl)-1-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methanimine
CID 9023853
(3Z)-3-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylidene]-1-methylindol-2-one
CID 9188093
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CID 9121687
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CID 8855690
3-chloro-N-[(Z)-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylideneamino]aniline
CID 9076548
(E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-1-(4-hydroxyphenyl)prop-2-en-1-one
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N-[(Z)-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylideneamino]-4-methoxybenzamide
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(2S)-2-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-3-(4-fluorophenyl)-1,2-dihydroquinazolin-4-one
CID 41083952
(2S)-2-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-3-(3-methylphenyl)-1,2-dihydroquinazolin-4-one
CID 25340317
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CID 7830582

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylidene]-3,4-dihydronaphthalen-1-one?
The IUPAC name of (2E)-2-[[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylidene]-3,4-dihydronaphthalen-1-one (CID 7946905) is (2E)-2-[[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylidene]-3,4-dihydronaphthalen-1-one.
What is the SMILES notation for (2E)-2-[[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylidene]-3,4-dihydronaphthalen-1-one?
The canonical SMILES for (2E)-2-[[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylidene]-3,4-dihydronaphthalen-1-one is Cc1nn([C@@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C1\CCc2ccccc2C1=O.
What is the InChIKey of (2E)-2-[[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylidene]-3,4-dihydronaphthalen-1-one?
The InChIKey is KRZWRYHLFAAHGL-YVGNARHYSA-N. The full InChI is InChI=1S/C19H19ClN2O3S/c1-12-17(19(20)22(21-12)15-8-9-26(24,25)11-15)10-14-7-6-13-4-2-3-5-16(13)18(14)23/h2-5,10,15H,6-9,11H2,1H3/b14-10+/t15-/m1/s1.
What are the key properties of (2E)-2-[[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylidene]-3,4-dihydronaphthalen-1-one?
(2E)-2-[[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylidene]-3,4-dihydronaphthalen-1-one has a molecular weight of 390.89 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylidene]-3,4-dihydronaphthalen-1-one is sourced from PubChem (CID 7946905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).