5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrimidin-2-ylpyrazole-3-carbonitrile

C16H11N5O2 — CID 39434702

IUPAC5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrimidin-2-ylpyrazole-3-carbonitrile
SMILESN#Cc1cc(-c2ccc3c(c2)OCCO3)n(-c2ncccn2)n1
InChIInChI=1S/C16H11N5O2/c17-10-12-9-13(21(20-12)16-18-4-1-5-19-16)11-2-3-14-15(8-11)23-7-6-22-14/h1-5,8-9H,6-7H2
InChIKeyRCIVIHIHGVDDAO-UHFFFAOYSA-N
MW305.30 g/mol
LogP1.97
Rot. Bonds2

About 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrimidin-2-ylpyrazole-3-carbonitrile

5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrimidin-2-ylpyrazole-3-carbonitrile (PubChem CID 39434702) has the molecular formula C16H11N5O2 and a molecular weight of 305.30 g/mol. Its IUPAC name is 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrimidin-2-ylpyrazole-3-carbonitrile.

Molecular Properties

Compound Name5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrimidin-2-ylpyrazole-3-carbonitrile
PubChem CID39434702
Molecular FormulaC16H11N5O2
Molecular Weight305.30 g/mol
Exact Mass305.09
IUPAC Name5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrimidin-2-ylpyrazole-3-carbonitrile
SMILESN#Cc1cc(-c2ccc3c(c2)OCCO3)n(-c2ncccn2)n1
InChIInChI=1S/C16H11N5O2/c17-10-12-9-13(21(20-12)16-18-4-1-5-19-16)11-2-3-14-15(8-11)23-7-6-22-14/h1-5,8-9H,6-7H2
InChIKeyRCIVIHIHGVDDAO-UHFFFAOYSA-N
XLogP1.97
TPSA85.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylphenyl)pyrazole-3-carbonitrile
CID 94962081
5-(4-methylphenyl)-1-pyrimidin-2-ylpyrazole-3-carbonitrile
CID 39361106
5-(1,3-benzodioxol-5-yl)-1-(2-chlorophenyl)pyrazole-3-carbonitrile
CID 82220217
4-[5-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-3-yl]benzonitrile
CID 141141743
6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methylpyridine-3-carbonitrile
CID 82122780
3-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-1-yl]methyl]benzonitrile
CID 94963138
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluorobenzonitrile
CID 172650817
1,5-bis(4-chlorophenyl)pyrazole-3-carbonitrile
CID 94962068
3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-1-yl]aniline
CID 82222193
1-cyclopropyl-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyridine-3-carbonitrile
CID 82517528
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine-3-carbonitrile
CID 71651554
2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(28),12(17),13,15,29,31-hexaene-14,30-dicarbonitrile
CID 3956324

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrimidin-2-ylpyrazole-3-carbonitrile?
The IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrimidin-2-ylpyrazole-3-carbonitrile (CID 39434702) is 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrimidin-2-ylpyrazole-3-carbonitrile.
What is the SMILES notation for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrimidin-2-ylpyrazole-3-carbonitrile?
The canonical SMILES for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrimidin-2-ylpyrazole-3-carbonitrile is N#Cc1cc(-c2ccc3c(c2)OCCO3)n(-c2ncccn2)n1.
What is the InChIKey of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrimidin-2-ylpyrazole-3-carbonitrile?
The InChIKey is RCIVIHIHGVDDAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N5O2/c17-10-12-9-13(21(20-12)16-18-4-1-5-19-16)11-2-3-14-15(8-11)23-7-6-22-14/h1-5,8-9H,6-7H2.
What are the key properties of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrimidin-2-ylpyrazole-3-carbonitrile?
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrimidin-2-ylpyrazole-3-carbonitrile has a molecular weight of 305.30 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrimidin-2-ylpyrazole-3-carbonitrile is sourced from PubChem (CID 39434702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).