4-[4-[1-(1,3-dioxo-1,2-thiazol-5-yl)pyrazol-4-yl]phenoxy]benzonitrile

C19H12N4O3S — CID 140960454

IUPAC4-[4-[1-(1,3-dioxo-1,2-thiazol-5-yl)pyrazol-4-yl]phenoxy]benzonitrile
SMILESN#Cc1ccc(Oc2ccc(-c3cnn(C4=CC(=O)NS4=O)c3)cc2)cc1
InChIInChI=1S/C19H12N4O3S/c20-10-13-1-5-16(6-2-13)26-17-7-3-14(4-8-17)15-11-21-23(12-15)19-9-18(24)22-27(19)25/h1-9,11-12H,(H,22,24)
InChIKeyGQWFJFMUXREFGP-UHFFFAOYSA-N
MW376.40 g/mol
LogP2.81
Rot. Bonds4

About 4-[4-[1-(1,3-dioxo-1,2-thiazol-5-yl)pyrazol-4-yl]phenoxy]benzonitrile

4-[4-[1-(1,3-dioxo-1,2-thiazol-5-yl)pyrazol-4-yl]phenoxy]benzonitrile (PubChem CID 140960454) has the molecular formula C19H12N4O3S and a molecular weight of 376.40 g/mol. Its IUPAC name is 4-[4-[1-(1,3-dioxo-1,2-thiazol-5-yl)pyrazol-4-yl]phenoxy]benzonitrile.

Molecular Properties

Compound Name4-[4-[1-(1,3-dioxo-1,2-thiazol-5-yl)pyrazol-4-yl]phenoxy]benzonitrile
PubChem CID140960454
Molecular FormulaC19H12N4O3S
Molecular Weight376.40 g/mol
Exact Mass376.06
IUPAC Name4-[4-[1-(1,3-dioxo-1,2-thiazol-5-yl)pyrazol-4-yl]phenoxy]benzonitrile
SMILESN#Cc1ccc(Oc2ccc(-c3cnn(C4=CC(=O)NS4=O)c3)cc2)cc1
InChIInChI=1S/C19H12N4O3S/c20-10-13-1-5-16(6-2-13)26-17-7-3-14(4-8-17)15-11-21-23(12-15)19-9-18(24)22-27(19)25/h1-9,11-12H,(H,22,24)
InChIKeyGQWFJFMUXREFGP-UHFFFAOYSA-N
XLogP2.81
TPSA97.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.40
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[4-[4-[(2,6-dimethylphenyl)methoxy]phenyl]pyrazol-1-yl]-1-oxo-1,2-thiazol-3-one
CID 140960605
1-oxo-5-(4-pyrimidin-5-ylpyrazol-1-yl)-1,2-thiazol-3-one
CID 140960291
5-[4-(3-bromophenyl)pyrazol-1-yl]-1-oxo-1,2-thiazol-3-one
CID 140960229
5-[4-[1-(benzenesulfonyl)indol-3-yl]pyrazol-1-yl]-1-oxo-1,2-thiazol-3-one;4-[4-[1-(1,3-dioxo-1,2-thiazol-5-yl)pyrazol-4-yl]phenoxy]benzonitrile;hexatriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-heptadecayne;bis(5-(4-iodopyrazol-1-yl)-1-oxo-1,2-thiazol-3-one);1-oxo-5-(4-phenylpyrazol-1-yl)-1,2-thiazol-3-one;1-oxo-5-[4-[4-[(3-piperidin-1-ylsulfonylphenyl)methoxy]phenyl]pyrazol-1-yl]-1,2-thiazol-3-one
CID 159923672
5-[4-(1H-inden-2-yl)pyrazol-1-yl]-1-oxo-1,2-thiazol-3-one
CID 140960341
5-[4-(2,6-dimethoxy-3-pyridinyl)pyrazol-1-yl]-1-oxo-1,2-thiazol-3-one
CID 140960331
5-[4-[1-(benzenesulfonyl)indol-3-yl]pyrazol-1-yl]-1-oxo-1,2-thiazol-3-one
CID 140960577
4-(1-methylpyrazol-4-yl)oxybenzonitrile
CID 83619748
4-[4-[2-(2,5-dioxopyrrol-1-yl)ethoxy]phenyl]benzonitrile
CID 100919085
4-[4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]phenyl]benzonitrile
CID 7670851
4-[4-(1,3-dioxoisoindol-2-yl)phenoxy]benzonitrile
CID 765217
4-[4-[7-[4-[4-[7-[4-(4-cyanophenyl)phenoxy]heptoxy]phenyl]phenoxy]heptoxy]phenyl]benzonitrile
CID 15322371

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(1,3-dioxo-1,2-thiazol-5-yl)pyrazol-4-yl]phenoxy]benzonitrile?
The IUPAC name of 4-[4-[1-(1,3-dioxo-1,2-thiazol-5-yl)pyrazol-4-yl]phenoxy]benzonitrile (CID 140960454) is 4-[4-[1-(1,3-dioxo-1,2-thiazol-5-yl)pyrazol-4-yl]phenoxy]benzonitrile.
What is the SMILES notation for 4-[4-[1-(1,3-dioxo-1,2-thiazol-5-yl)pyrazol-4-yl]phenoxy]benzonitrile?
The canonical SMILES for 4-[4-[1-(1,3-dioxo-1,2-thiazol-5-yl)pyrazol-4-yl]phenoxy]benzonitrile is N#Cc1ccc(Oc2ccc(-c3cnn(C4=CC(=O)NS4=O)c3)cc2)cc1.
What is the InChIKey of 4-[4-[1-(1,3-dioxo-1,2-thiazol-5-yl)pyrazol-4-yl]phenoxy]benzonitrile?
The InChIKey is GQWFJFMUXREFGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N4O3S/c20-10-13-1-5-16(6-2-13)26-17-7-3-14(4-8-17)15-11-21-23(12-15)19-9-18(24)22-27(19)25/h1-9,11-12H,(H,22,24).
What are the key properties of 4-[4-[1-(1,3-dioxo-1,2-thiazol-5-yl)pyrazol-4-yl]phenoxy]benzonitrile?
4-[4-[1-(1,3-dioxo-1,2-thiazol-5-yl)pyrazol-4-yl]phenoxy]benzonitrile has a molecular weight of 376.40 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(1,3-dioxo-1,2-thiazol-5-yl)pyrazol-4-yl]phenoxy]benzonitrile is sourced from PubChem (CID 140960454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).