5-[(3,5-dimethyl-1H-pyrazol-4-yl)oxy]benzene-1,3-dicarbonitrile

C13H10N4O — CID 22337711

IUPAC5-[(3,5-dimethyl-1H-pyrazol-4-yl)oxy]benzene-1,3-dicarbonitrile
SMILESCc1n[nH]c(C)c1Oc1cc(C#N)cc(C#N)c1
InChIInChI=1S/C13H10N4O/c1-8-13(9(2)17-16-8)18-12-4-10(6-14)3-11(5-12)7-15/h3-5H,1-2H3,(H,16,17)
InChIKeyBAVVFLWUJQXLDK-UHFFFAOYSA-N
MW238.25 g/mol
LogP2.56
Rot. Bonds2

About 5-[(3,5-dimethyl-1H-pyrazol-4-yl)oxy]benzene-1,3-dicarbonitrile

5-[(3,5-dimethyl-1H-pyrazol-4-yl)oxy]benzene-1,3-dicarbonitrile (PubChem CID 22337711) has the molecular formula C13H10N4O and a molecular weight of 238.25 g/mol. Its IUPAC name is 5-[(3,5-dimethyl-1H-pyrazol-4-yl)oxy]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name5-[(3,5-dimethyl-1H-pyrazol-4-yl)oxy]benzene-1,3-dicarbonitrile
PubChem CID22337711
Molecular FormulaC13H10N4O
Molecular Weight238.25 g/mol
Exact Mass238.09
IUPAC Name5-[(3,5-dimethyl-1H-pyrazol-4-yl)oxy]benzene-1,3-dicarbonitrile
SMILESCc1n[nH]c(C)c1Oc1cc(C#N)cc(C#N)c1
InChIInChI=1S/C13H10N4O/c1-8-13(9(2)17-16-8)18-12-4-10(6-14)3-11(5-12)7-15/h3-5H,1-2H3,(H,16,17)
InChIKeyBAVVFLWUJQXLDK-UHFFFAOYSA-N
XLogP2.56
TPSA85.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.25
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]oxy]benzene-1,3-dicarbonitrile
CID 135037040
5-[[3-[(benzylamino)methyl]-5-methyl-1H-pyrazol-4-yl]oxy]benzene-1,3-dicarbonitrile
CID 141162673
3,5-dimethyl-4-(3-methylphenoxy)-1H-pyrazole;ethane
CID 178008260
3-chloro-5-[[5-methyl-3-[[(4-methylphenyl)methylamino]methyl]-1H-pyrazol-4-yl]oxy]benzonitrile
CID 69362450
5-(1,3-thiazol-5-yloxy)benzene-1,3-dicarbonitrile
CID 90799556
5-phenoxybenzene-1,3-dicarbonitrile
CID 76539682
5-[6-chloro-2-fluoro-3-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]benzene-1,3-dicarbonitrile
CID 11372828
4-fluoro-3-methyl-2H-indazole-6-carbonitrile
CID 172582021
5-[[3-(cyclopropylmethyl)-2-methyl-6-oxo-5-propan-2-yl-1H-pyridin-4-yl]oxy]benzene-1,3-dicarbonitrile
CID 44611990
5-[6-ethyl-2-fluoro-3-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)phenoxy]benzene-1,3-dicarbonitrile
CID 24886612
3-(3,5-dimethylphenoxy)-5-fluorobenzonitrile
CID 102817820
4-[(5-methyl-1H-pyrazol-3-yl)oxy]pyridine-2-carbonitrile
CID 81341566

Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-dimethyl-1H-pyrazol-4-yl)oxy]benzene-1,3-dicarbonitrile?
The IUPAC name of 5-[(3,5-dimethyl-1H-pyrazol-4-yl)oxy]benzene-1,3-dicarbonitrile (CID 22337711) is 5-[(3,5-dimethyl-1H-pyrazol-4-yl)oxy]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 5-[(3,5-dimethyl-1H-pyrazol-4-yl)oxy]benzene-1,3-dicarbonitrile?
The canonical SMILES for 5-[(3,5-dimethyl-1H-pyrazol-4-yl)oxy]benzene-1,3-dicarbonitrile is Cc1n[nH]c(C)c1Oc1cc(C#N)cc(C#N)c1.
What is the InChIKey of 5-[(3,5-dimethyl-1H-pyrazol-4-yl)oxy]benzene-1,3-dicarbonitrile?
The InChIKey is BAVVFLWUJQXLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O/c1-8-13(9(2)17-16-8)18-12-4-10(6-14)3-11(5-12)7-15/h3-5H,1-2H3,(H,16,17).
What are the key properties of 5-[(3,5-dimethyl-1H-pyrazol-4-yl)oxy]benzene-1,3-dicarbonitrile?
5-[(3,5-dimethyl-1H-pyrazol-4-yl)oxy]benzene-1,3-dicarbonitrile has a molecular weight of 238.25 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-dimethyl-1H-pyrazol-4-yl)oxy]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 22337711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).