6-[5-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-yl]-2-methylpyrazolo[1,5-a]pyrimidine

C16H12N6O2 — CID 167805697

IUPAC6-[5-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-yl]-2-methylpyrazolo[1,5-a]pyrimidine
SMILESCc1cc2ncc(-c3n[nH]c(-c4ccc5c(c4)OCO5)n3)cn2n1
InChIInChI=1S/C16H12N6O2/c1-9-4-14-17-6-11(7-22(14)21-9)16-18-15(19-20-16)10-2-3-12-13(5-10)24-8-23-12/h2-7H,8H2,1H3,(H,18,19,20)
InChIKeyRBKGXINKHGDHNS-UHFFFAOYSA-N
MW320.31 g/mol
LogP2.22
Rot. Bonds2

About 6-[5-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-yl]-2-methylpyrazolo[1,5-a]pyrimidine

6-[5-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-yl]-2-methylpyrazolo[1,5-a]pyrimidine (PubChem CID 167805697) has the molecular formula C16H12N6O2 and a molecular weight of 320.31 g/mol. Its IUPAC name is 6-[5-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-yl]-2-methylpyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name6-[5-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-yl]-2-methylpyrazolo[1,5-a]pyrimidine
PubChem CID167805697
Molecular FormulaC16H12N6O2
Molecular Weight320.31 g/mol
Exact Mass320.10
IUPAC Name6-[5-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-yl]-2-methylpyrazolo[1,5-a]pyrimidine
SMILESCc1cc2ncc(-c3n[nH]c(-c4ccc5c(c4)OCO5)n3)cn2n1
InChIInChI=1S/C16H12N6O2/c1-9-4-14-17-6-11(7-22(14)21-9)16-18-15(19-20-16)10-2-3-12-13(5-10)24-8-23-12/h2-7H,8H2,1H3,(H,18,19,20)
InChIKeyRBKGXINKHGDHNS-UHFFFAOYSA-N
XLogP2.22
TPSA90.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.31
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1,3-benzodioxol-5-yl)-6-chloroimidazo[1,2-b]pyridazine
CID 15749997
3-(1,3-benzodioxol-5-yl)-5-(2-methylpropyl)-1H-1,2,4-triazole
CID 56702064
2-(1,3-benzodioxol-5-yl)-6-(2-methoxyethoxy)imidazo[1,2-b]pyridazine
CID 11771382
6-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)pyridin-3-ol
CID 129253802
2-(1,3-benzodioxol-5-yl)-6-methyl-1H-imidazo[4,5-b]pyridine
CID 79795462
2-(1,3-benzodioxol-5-yl)-4-methylpyridine
CID 175812188
2-(1,3-benzodioxol-5-yl)-8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-amine
CID 83964966
5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-amine
CID 19616634
2,5-bis(1,3-benzodioxol-5-yl)-1H-imidazole;molecular hydrogen
CID 143969673
2-(1,3-benzodioxol-5-yl)-4-chloro-6-methylpyrimidine
CID 43557789
6-(1,3-benzodioxol-5-yl)imidazo[2,1-b][1,3,4]thiadiazole
CID 107646923
5-(1,3-benzodioxol-5-yl)pyrimidin-2-amine
CID 122200432

Frequently Asked Questions

What is the IUPAC name of 6-[5-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-yl]-2-methylpyrazolo[1,5-a]pyrimidine?
The IUPAC name of 6-[5-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-yl]-2-methylpyrazolo[1,5-a]pyrimidine (CID 167805697) is 6-[5-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-yl]-2-methylpyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 6-[5-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-yl]-2-methylpyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 6-[5-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-yl]-2-methylpyrazolo[1,5-a]pyrimidine is Cc1cc2ncc(-c3n[nH]c(-c4ccc5c(c4)OCO5)n3)cn2n1.
What is the InChIKey of 6-[5-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-yl]-2-methylpyrazolo[1,5-a]pyrimidine?
The InChIKey is RBKGXINKHGDHNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N6O2/c1-9-4-14-17-6-11(7-22(14)21-9)16-18-15(19-20-16)10-2-3-12-13(5-10)24-8-23-12/h2-7H,8H2,1H3,(H,18,19,20).
What are the key properties of 6-[5-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-yl]-2-methylpyrazolo[1,5-a]pyrimidine?
6-[5-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-yl]-2-methylpyrazolo[1,5-a]pyrimidine has a molecular weight of 320.31 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-yl]-2-methylpyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 167805697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).