3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazole-4-carbonitrile

C18H13N3O2 — CID 977088

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazole-4-carbonitrile
SMILESN#Cc1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H13N3O2/c19-11-14-12-21(15-4-2-1-3-5-15)20-18(14)13-6-7-16-17(10-13)23-9-8-22-16/h1-7,10,12H,8-9H2
InChIKeyKHVQUHHUBSERNI-UHFFFAOYSA-N
MW303.32 g/mol
LogP3.18
Rot. Bonds2

About 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazole-4-carbonitrile

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazole-4-carbonitrile (PubChem CID 977088) has the molecular formula C18H13N3O2 and a molecular weight of 303.32 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazole-4-carbonitrile
PubChem CID977088
Molecular FormulaC18H13N3O2
Molecular Weight303.32 g/mol
Exact Mass303.10
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazole-4-carbonitrile
SMILESN#Cc1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H13N3O2/c19-11-14-12-21(15-4-2-1-3-5-15)20-18(14)13-6-7-16-17(10-13)23-9-8-22-16/h1-7,10,12H,8-9H2
InChIKeyKHVQUHHUBSERNI-UHFFFAOYSA-N
XLogP3.18
TPSA60.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazole-4-carbonitrile?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazole-4-carbonitrile (CID 977088) is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazole-4-carbonitrile.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazole-4-carbonitrile?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazole-4-carbonitrile is N#Cc1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazole-4-carbonitrile?
The InChIKey is KHVQUHHUBSERNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O2/c19-11-14-12-21(15-4-2-1-3-5-15)20-18(14)13-6-7-16-17(10-13)23-9-8-22-16/h1-7,10,12H,8-9H2.
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazole-4-carbonitrile?
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazole-4-carbonitrile has a molecular weight of 303.32 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazole-4-carbonitrile is sourced from PubChem (CID 977088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).