5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylphenyl)pyrazole-3-carbonitrile

C19H15N3O2 — CID 94962081

IUPAC5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylphenyl)pyrazole-3-carbonitrile
SMILESCc1ccc(-n2nc(C#N)cc2-c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C19H15N3O2/c1-13-2-5-16(6-3-13)22-17(11-15(12-20)21-22)14-4-7-18-19(10-14)24-9-8-23-18/h2-7,10-11H,8-9H2,1H3
InChIKeyNXCSCBIQZAHFGW-UHFFFAOYSA-N
MW317.35 g/mol
LogP3.49
Rot. Bonds2

About 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylphenyl)pyrazole-3-carbonitrile

5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylphenyl)pyrazole-3-carbonitrile (PubChem CID 94962081) has the molecular formula C19H15N3O2 and a molecular weight of 317.35 g/mol. Its IUPAC name is 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylphenyl)pyrazole-3-carbonitrile.

Molecular Properties

Compound Name5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylphenyl)pyrazole-3-carbonitrile
PubChem CID94962081
Molecular FormulaC19H15N3O2
Molecular Weight317.35 g/mol
Exact Mass317.12
IUPAC Name5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylphenyl)pyrazole-3-carbonitrile
SMILESCc1ccc(-n2nc(C#N)cc2-c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C19H15N3O2/c1-13-2-5-16(6-3-13)22-17(11-15(12-20)21-22)14-4-7-18-19(10-14)24-9-8-23-18/h2-7,10-11H,8-9H2,1H3
InChIKeyNXCSCBIQZAHFGW-UHFFFAOYSA-N
XLogP3.49
TPSA60.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrimidin-2-ylpyrazole-3-carbonitrile
CID 39434702
1-(4-methylphenyl)-5-(4-propylphenyl)pyrazole-3-carbonitrile
CID 82220313
5-(1,3-benzodioxol-5-yl)-1-(2-chlorophenyl)pyrazole-3-carbonitrile
CID 82220217
1-(4-chlorophenyl)-5-(4-fluoro-3-methylphenyl)pyrazole-3-carbonitrile
CID 94962234
1,5-bis(4-chlorophenyl)pyrazole-3-carbonitrile
CID 94962068
4-[3-amino-5-(4-methylphenyl)pyrazol-1-yl]benzonitrile
CID 118152156
5-(4-methylphenyl)-1-[4-(2-oxoethylamino)phenyl]pyrazole-3-carbonitrile
CID 19886221
5-(4-methylphenyl)-1-pyrimidin-2-ylpyrazole-3-carbonitrile
CID 39361106
4-[5-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-3-yl]benzonitrile
CID 141141743
1-(4-chlorophenyl)-5-(4-methoxyphenyl)pyrazole-3-carbonitrile
CID 94962094
5-(1,2-dimethylbenzimidazol-5-yl)-1-phenylpyrazole-3-carbonitrile
CID 94962125
5-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)pyrazole-3-carbonitrile
CID 10735976

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylphenyl)pyrazole-3-carbonitrile?
The IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylphenyl)pyrazole-3-carbonitrile (CID 94962081) is 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylphenyl)pyrazole-3-carbonitrile.
What is the SMILES notation for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylphenyl)pyrazole-3-carbonitrile?
The canonical SMILES for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylphenyl)pyrazole-3-carbonitrile is Cc1ccc(-n2nc(C#N)cc2-c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylphenyl)pyrazole-3-carbonitrile?
The InChIKey is NXCSCBIQZAHFGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O2/c1-13-2-5-16(6-3-13)22-17(11-15(12-20)21-22)14-4-7-18-19(10-14)24-9-8-23-18/h2-7,10-11H,8-9H2,1H3.
What are the key properties of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylphenyl)pyrazole-3-carbonitrile?
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylphenyl)pyrazole-3-carbonitrile has a molecular weight of 317.35 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylphenyl)pyrazole-3-carbonitrile is sourced from PubChem (CID 94962081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).