(7E)-2-phenyl-3-pyridin-3-yl-7-(pyridin-3-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazole

C24H22N4 — CID 6426481

IUPAC(7E)-2-phenyl-3-pyridin-3-yl-7-(pyridin-3-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazole
SMILESC(=C1\CCCC2C1=NN(c1ccccc1)C2c1cccnc1)\c1cccnc1
InChIInChI=1S/C24H22N4/c1-2-10-21(11-3-1)28-24(20-9-6-14-26-17-20)22-12-4-8-19(23(22)27-28)15-18-7-5-13-25-16-18/h1-3,5-7,9-11,13-17,22,24H,4,8,12H2/b19-15+
InChIKeyRRILVGBXJSJXDQ-XDJHFCHBSA-N
MW366.47 g/mol
LogP5.28
Rot. Bonds3

About (7E)-2-phenyl-3-pyridin-3-yl-7-(pyridin-3-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazole

(7E)-2-phenyl-3-pyridin-3-yl-7-(pyridin-3-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazole (PubChem CID 6426481) has the molecular formula C24H22N4 and a molecular weight of 366.47 g/mol. Its IUPAC name is (7E)-2-phenyl-3-pyridin-3-yl-7-(pyridin-3-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazole.

Molecular Properties

Compound Name(7E)-2-phenyl-3-pyridin-3-yl-7-(pyridin-3-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazole
PubChem CID6426481
Molecular FormulaC24H22N4
Molecular Weight366.47 g/mol
Exact Mass366.18
IUPAC Name(7E)-2-phenyl-3-pyridin-3-yl-7-(pyridin-3-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazole
SMILESC(=C1\CCCC2C1=NN(c1ccccc1)C2c1cccnc1)\c1cccnc1
InChIInChI=1S/C24H22N4/c1-2-10-21(11-3-1)28-24(20-9-6-14-26-17-20)22-12-4-8-19(23(22)27-28)15-18-7-5-13-25-16-18/h1-3,5-7,9-11,13-17,22,24H,4,8,12H2/b19-15+
InChIKeyRRILVGBXJSJXDQ-XDJHFCHBSA-N
XLogP5.28
TPSA41.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.47
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (7E)-2-phenyl-3-pyridin-3-yl-7-(pyridin-3-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazole?
The IUPAC name of (7E)-2-phenyl-3-pyridin-3-yl-7-(pyridin-3-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazole (CID 6426481) is (7E)-2-phenyl-3-pyridin-3-yl-7-(pyridin-3-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazole.
What is the SMILES notation for (7E)-2-phenyl-3-pyridin-3-yl-7-(pyridin-3-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazole?
The canonical SMILES for (7E)-2-phenyl-3-pyridin-3-yl-7-(pyridin-3-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazole is C(=C1\CCCC2C1=NN(c1ccccc1)C2c1cccnc1)\c1cccnc1.
What is the InChIKey of (7E)-2-phenyl-3-pyridin-3-yl-7-(pyridin-3-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazole?
The InChIKey is RRILVGBXJSJXDQ-XDJHFCHBSA-N. The full InChI is InChI=1S/C24H22N4/c1-2-10-21(11-3-1)28-24(20-9-6-14-26-17-20)22-12-4-8-19(23(22)27-28)15-18-7-5-13-25-16-18/h1-3,5-7,9-11,13-17,22,24H,4,8,12H2/b19-15+.
What are the key properties of (7E)-2-phenyl-3-pyridin-3-yl-7-(pyridin-3-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazole?
(7E)-2-phenyl-3-pyridin-3-yl-7-(pyridin-3-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazole has a molecular weight of 366.47 g/mol, XLogP of 5.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7E)-2-phenyl-3-pyridin-3-yl-7-(pyridin-3-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazole is sourced from PubChem (CID 6426481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).