(5R,6R,7R)-5-(4-methoxyphenyl)-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-6,7-dicarbonitrile

C15H16N4O — CID 5291464

IUPAC(5R,6R,7R)-5-(4-methoxyphenyl)-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-6,7-dicarbonitrile
SMILESCOc1ccc([C@H]2[C@@H](C#N)[C@H](C#N)N3CCCN23)cc1
InChIInChI=1S/C15H16N4O/c1-20-12-5-3-11(4-6-12)15-13(9-16)14(10-17)18-7-2-8-19(15)18/h3-6,13-15H,2,7-8H2,1H3/t13-,14-,15-/m0/s1
InChIKeyKRVXHTQCDABARS-KKUMJFAQSA-N
MW268.32 g/mol
LogP1.70
Rot. Bonds2

About (5R,6R,7R)-5-(4-methoxyphenyl)-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-6,7-dicarbonitrile

(5R,6R,7R)-5-(4-methoxyphenyl)-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-6,7-dicarbonitrile (PubChem CID 5291464) has the molecular formula C15H16N4O and a molecular weight of 268.32 g/mol. Its IUPAC name is (5R,6R,7R)-5-(4-methoxyphenyl)-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-6,7-dicarbonitrile.

Molecular Properties

Compound Name(5R,6R,7R)-5-(4-methoxyphenyl)-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-6,7-dicarbonitrile
PubChem CID5291464
Molecular FormulaC15H16N4O
Molecular Weight268.32 g/mol
Exact Mass268.13
IUPAC Name(5R,6R,7R)-5-(4-methoxyphenyl)-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-6,7-dicarbonitrile
SMILESCOc1ccc([C@H]2[C@@H](C#N)[C@H](C#N)N3CCCN23)cc1
InChIInChI=1S/C15H16N4O/c1-20-12-5-3-11(4-6-12)15-13(9-16)14(10-17)18-7-2-8-19(15)18/h3-6,13-15H,2,7-8H2,1H3/t13-,14-,15-/m0/s1
InChIKeyKRVXHTQCDABARS-KKUMJFAQSA-N
XLogP1.70
TPSA63.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5R,6R,7R)-5-(4-methoxyphenyl)-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-6,7-dicarbonitrile?
The IUPAC name of (5R,6R,7R)-5-(4-methoxyphenyl)-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-6,7-dicarbonitrile (CID 5291464) is (5R,6R,7R)-5-(4-methoxyphenyl)-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-6,7-dicarbonitrile.
What is the SMILES notation for (5R,6R,7R)-5-(4-methoxyphenyl)-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-6,7-dicarbonitrile?
The canonical SMILES for (5R,6R,7R)-5-(4-methoxyphenyl)-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-6,7-dicarbonitrile is COc1ccc([C@H]2[C@@H](C#N)[C@H](C#N)N3CCCN23)cc1.
What is the InChIKey of (5R,6R,7R)-5-(4-methoxyphenyl)-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-6,7-dicarbonitrile?
The InChIKey is KRVXHTQCDABARS-KKUMJFAQSA-N. The full InChI is InChI=1S/C15H16N4O/c1-20-12-5-3-11(4-6-12)15-13(9-16)14(10-17)18-7-2-8-19(15)18/h3-6,13-15H,2,7-8H2,1H3/t13-,14-,15-/m0/s1.
What are the key properties of (5R,6R,7R)-5-(4-methoxyphenyl)-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-6,7-dicarbonitrile?
(5R,6R,7R)-5-(4-methoxyphenyl)-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-6,7-dicarbonitrile has a molecular weight of 268.32 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R,7R)-5-(4-methoxyphenyl)-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-6,7-dicarbonitrile is sourced from PubChem (CID 5291464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).