3-amino-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-pyrazole-4-carbonitrile

C12H10N4O2 — CID 118669544

IUPAC3-amino-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-pyrazole-4-carbonitrile
SMILESN#Cc1c(N)n[nH]c1C1COc2ccccc2O1
InChIInChI=1S/C12H10N4O2/c13-5-7-11(15-16-12(7)14)10-6-17-8-3-1-2-4-9(8)18-10/h1-4,10H,6H2,(H3,14,15,16)
InChIKeySFKCJCNVCIRBNK-UHFFFAOYSA-N
MW242.24 g/mol
LogP1.38
Rot. Bonds1

About 3-amino-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-pyrazole-4-carbonitrile

3-amino-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-pyrazole-4-carbonitrile (PubChem CID 118669544) has the molecular formula C12H10N4O2 and a molecular weight of 242.24 g/mol. Its IUPAC name is 3-amino-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-amino-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-pyrazole-4-carbonitrile
PubChem CID118669544
Molecular FormulaC12H10N4O2
Molecular Weight242.24 g/mol
Exact Mass242.08
IUPAC Name3-amino-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-pyrazole-4-carbonitrile
SMILESN#Cc1c(N)n[nH]c1C1COc2ccccc2O1
InChIInChI=1S/C12H10N4O2/c13-5-7-11(15-16-12(7)14)10-6-17-8-3-1-2-4-9(8)18-10/h1-4,10H,6H2,(H3,14,15,16)
InChIKeySFKCJCNVCIRBNK-UHFFFAOYSA-N
XLogP1.38
TPSA96.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-pyrazole-4-carbonitrile?
The IUPAC name of 3-amino-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-pyrazole-4-carbonitrile (CID 118669544) is 3-amino-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 3-amino-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 3-amino-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-pyrazole-4-carbonitrile is N#Cc1c(N)n[nH]c1C1COc2ccccc2O1.
What is the InChIKey of 3-amino-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-pyrazole-4-carbonitrile?
The InChIKey is SFKCJCNVCIRBNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O2/c13-5-7-11(15-16-12(7)14)10-6-17-8-3-1-2-4-9(8)18-10/h1-4,10H,6H2,(H3,14,15,16).
What are the key properties of 3-amino-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-pyrazole-4-carbonitrile?
3-amino-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-pyrazole-4-carbonitrile has a molecular weight of 242.24 g/mol, XLogP of 1.38, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 118669544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).