3-(7-methyl-2-phenylpyrazolo[3,4-d]pyridazin-4-yl)-1,5-diphenylpyrazole-4-carbonitrile

C28H19N7 — CID 50908387

IUPAC3-(7-methyl-2-phenylpyrazolo[3,4-d]pyridazin-4-yl)-1,5-diphenylpyrazole-4-carbonitrile
SMILESCc1nnc(-c2nn(-c3ccccc3)c(-c3ccccc3)c2C#N)c2cn(-c3ccccc3)nc12
InChIInChI=1S/C28H19N7/c1-19-25-24(18-34(32-25)21-13-7-3-8-14-21)26(31-30-19)27-23(17-29)28(20-11-5-2-6-12-20)35(33-27)22-15-9-4-10-16-22/h2-16,18H,1H3
InChIKeyCSSMSJVEFXXIMP-UHFFFAOYSA-N
MW453.51 g/mol
LogP5.52
Rot. Bonds4

About 3-(7-methyl-2-phenylpyrazolo[3,4-d]pyridazin-4-yl)-1,5-diphenylpyrazole-4-carbonitrile

3-(7-methyl-2-phenylpyrazolo[3,4-d]pyridazin-4-yl)-1,5-diphenylpyrazole-4-carbonitrile (PubChem CID 50908387) has the molecular formula C28H19N7 and a molecular weight of 453.51 g/mol. Its IUPAC name is 3-(7-methyl-2-phenylpyrazolo[3,4-d]pyridazin-4-yl)-1,5-diphenylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-(7-methyl-2-phenylpyrazolo[3,4-d]pyridazin-4-yl)-1,5-diphenylpyrazole-4-carbonitrile
PubChem CID50908387
Molecular FormulaC28H19N7
Molecular Weight453.51 g/mol
Exact Mass453.17
IUPAC Name3-(7-methyl-2-phenylpyrazolo[3,4-d]pyridazin-4-yl)-1,5-diphenylpyrazole-4-carbonitrile
SMILESCc1nnc(-c2nn(-c3ccccc3)c(-c3ccccc3)c2C#N)c2cn(-c3ccccc3)nc12
InChIInChI=1S/C28H19N7/c1-19-25-24(18-34(32-25)21-13-7-3-8-14-21)26(31-30-19)27-23(17-29)28(20-11-5-2-6-12-20)35(33-27)22-15-9-4-10-16-22/h2-16,18H,1H3
InChIKeyCSSMSJVEFXXIMP-UHFFFAOYSA-N
XLogP5.52
TPSA85.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.51
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(7-methyl-2-phenylpyrazolo[3,4-d]pyridazin-4-yl)-1,5-diphenylpyrazole-4-carbonitrile?
The IUPAC name of 3-(7-methyl-2-phenylpyrazolo[3,4-d]pyridazin-4-yl)-1,5-diphenylpyrazole-4-carbonitrile (CID 50908387) is 3-(7-methyl-2-phenylpyrazolo[3,4-d]pyridazin-4-yl)-1,5-diphenylpyrazole-4-carbonitrile.
What is the SMILES notation for 3-(7-methyl-2-phenylpyrazolo[3,4-d]pyridazin-4-yl)-1,5-diphenylpyrazole-4-carbonitrile?
The canonical SMILES for 3-(7-methyl-2-phenylpyrazolo[3,4-d]pyridazin-4-yl)-1,5-diphenylpyrazole-4-carbonitrile is Cc1nnc(-c2nn(-c3ccccc3)c(-c3ccccc3)c2C#N)c2cn(-c3ccccc3)nc12.
What is the InChIKey of 3-(7-methyl-2-phenylpyrazolo[3,4-d]pyridazin-4-yl)-1,5-diphenylpyrazole-4-carbonitrile?
The InChIKey is CSSMSJVEFXXIMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19N7/c1-19-25-24(18-34(32-25)21-13-7-3-8-14-21)26(31-30-19)27-23(17-29)28(20-11-5-2-6-12-20)35(33-27)22-15-9-4-10-16-22/h2-16,18H,1H3.
What are the key properties of 3-(7-methyl-2-phenylpyrazolo[3,4-d]pyridazin-4-yl)-1,5-diphenylpyrazole-4-carbonitrile?
3-(7-methyl-2-phenylpyrazolo[3,4-d]pyridazin-4-yl)-1,5-diphenylpyrazole-4-carbonitrile has a molecular weight of 453.51 g/mol, XLogP of 5.52, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-methyl-2-phenylpyrazolo[3,4-d]pyridazin-4-yl)-1,5-diphenylpyrazole-4-carbonitrile is sourced from PubChem (CID 50908387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).