6-amino-4-(1,3-benzodioxol-5-yl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

C15H12N4O3 — CID 600133

IUPAC6-amino-4-(1,3-benzodioxol-5-yl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCc1[nH]nc2c1C(c1ccc3c(c1)OCO3)C(C#N)=C(N)O2
InChIInChI=1S/C15H12N4O3/c1-7-12-13(8-2-3-10-11(4-8)21-6-20-10)9(5-16)14(17)22-15(12)19-18-7/h2-4,13H,6,17H2,1H3,(H,18,19)
InChIKeyWUWJNENIKBUUEP-UHFFFAOYSA-N
MW296.29 g/mol
LogP1.66
Rot. Bonds1

About 6-amino-4-(1,3-benzodioxol-5-yl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

6-amino-4-(1,3-benzodioxol-5-yl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 600133) has the molecular formula C15H12N4O3 and a molecular weight of 296.29 g/mol. Its IUPAC name is 6-amino-4-(1,3-benzodioxol-5-yl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name6-amino-4-(1,3-benzodioxol-5-yl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID600133
Molecular FormulaC15H12N4O3
Molecular Weight296.29 g/mol
Exact Mass296.09
IUPAC Name6-amino-4-(1,3-benzodioxol-5-yl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCc1[nH]nc2c1C(c1ccc3c(c1)OCO3)C(C#N)=C(N)O2
InChIInChI=1S/C15H12N4O3/c1-7-12-13(8-2-3-10-11(4-8)21-6-20-10)9(5-16)14(17)22-15(12)19-18-7/h2-4,13H,6,17H2,1H3,(H,18,19)
InChIKeyWUWJNENIKBUUEP-UHFFFAOYSA-N
XLogP1.66
TPSA106.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-amino-4-(1,3-benzodioxol-5-yl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of 6-amino-4-(1,3-benzodioxol-5-yl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 600133) is 6-amino-4-(1,3-benzodioxol-5-yl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.
What is the SMILES notation for 6-amino-4-(1,3-benzodioxol-5-yl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for 6-amino-4-(1,3-benzodioxol-5-yl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is Cc1[nH]nc2c1C(c1ccc3c(c1)OCO3)C(C#N)=C(N)O2.
What is the InChIKey of 6-amino-4-(1,3-benzodioxol-5-yl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is WUWJNENIKBUUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O3/c1-7-12-13(8-2-3-10-11(4-8)21-6-20-10)9(5-16)14(17)22-15(12)19-18-7/h2-4,13H,6,17H2,1H3,(H,18,19).
What are the key properties of 6-amino-4-(1,3-benzodioxol-5-yl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
6-amino-4-(1,3-benzodioxol-5-yl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 296.29 g/mol, XLogP of 1.66, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-(1,3-benzodioxol-5-yl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 600133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).