1-(4-methylphenyl)-5-phenyl-3-(7-phenyl-[1,2]oxazolo[3,4-d]pyridazin-4-yl)pyrazole-4-carbonitrile

C28H18N6O — CID 71739778

IUPAC1-(4-methylphenyl)-5-phenyl-3-(7-phenyl-[1,2]oxazolo[3,4-d]pyridazin-4-yl)pyrazole-4-carbonitrile
SMILESCc1ccc(-n2nc(-c3nnc(-c4ccccc4)c4nocc34)c(C#N)c2-c2ccccc2)cc1
InChIInChI=1S/C28H18N6O/c1-18-12-14-21(15-13-18)34-28(20-10-6-3-7-11-20)22(16-29)26(32-34)25-23-17-35-33-27(23)24(30-31-25)19-8-4-2-5-9-19/h2-15,17H,1H3
InChIKeyBWAIKRNFHWZTMH-UHFFFAOYSA-N
MW454.49 g/mol
LogP5.98
Rot. Bonds4

About 1-(4-methylphenyl)-5-phenyl-3-(7-phenyl-[1,2]oxazolo[3,4-d]pyridazin-4-yl)pyrazole-4-carbonitrile

1-(4-methylphenyl)-5-phenyl-3-(7-phenyl-[1,2]oxazolo[3,4-d]pyridazin-4-yl)pyrazole-4-carbonitrile (PubChem CID 71739778) has the molecular formula C28H18N6O and a molecular weight of 454.49 g/mol. Its IUPAC name is 1-(4-methylphenyl)-5-phenyl-3-(7-phenyl-[1,2]oxazolo[3,4-d]pyridazin-4-yl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-(4-methylphenyl)-5-phenyl-3-(7-phenyl-[1,2]oxazolo[3,4-d]pyridazin-4-yl)pyrazole-4-carbonitrile
PubChem CID71739778
Molecular FormulaC28H18N6O
Molecular Weight454.49 g/mol
Exact Mass454.15
IUPAC Name1-(4-methylphenyl)-5-phenyl-3-(7-phenyl-[1,2]oxazolo[3,4-d]pyridazin-4-yl)pyrazole-4-carbonitrile
SMILESCc1ccc(-n2nc(-c3nnc(-c4ccccc4)c4nocc34)c(C#N)c2-c2ccccc2)cc1
InChIInChI=1S/C28H18N6O/c1-18-12-14-21(15-13-18)34-28(20-10-6-3-7-11-20)22(16-29)26(32-34)25-23-17-35-33-27(23)24(30-31-25)19-8-4-2-5-9-19/h2-15,17H,1H3
InChIKeyBWAIKRNFHWZTMH-UHFFFAOYSA-N
XLogP5.98
TPSA93.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.49
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1,5-diphenyl-3-(7-phenyl-[1,2]oxazolo[3,4-d]pyridazin-4-yl)pyrazole-4-carbonitrile
CID 71739777
3-[7-(4-cyano-1,5-diphenylpyrazol-3-yl)-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-4-yl]-1,5-diphenylpyrazole-4-carbonitrile
CID 50905811
1,3-bis(4-methylphenyl)-5-phenylpyrazole-4-carboxylic acid
CID 3816890
1-(4-methoxyphenyl)-3,5-bis(4-methylphenyl)-4-phenylpyrazole
CID 56589754
4-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-7-phenyl-[1,2]oxazolo[3,4-d]pyridazine
CID 11566894
3-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,5-diphenylpyrazole-4-carbonitrile
CID 46895540
5-methyl-2-(4-methylphenyl)-3-phenylindazole
CID 177414447
4-(4-methylphenyl)selanyl-1,3,5-triphenylpyrazole
CID 146162067
1-(4-fluorophenyl)-5-(4-methylphenyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile
CID 163213042
4-bromo-1,3,5-tris(4-methylphenyl)pyrazole
CID 19586848
4-(furan-2-yl)-3,6-bis(4-methylphenyl)-1-phenylpyrazolo[5,4-b]pyridine-5-carbonitrile
CID 102393650
3-(6-benzyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)-1,5-diphenylpyrazole-4-carbonitrile
CID 46895785

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-5-phenyl-3-(7-phenyl-[1,2]oxazolo[3,4-d]pyridazin-4-yl)pyrazole-4-carbonitrile?
The IUPAC name of 1-(4-methylphenyl)-5-phenyl-3-(7-phenyl-[1,2]oxazolo[3,4-d]pyridazin-4-yl)pyrazole-4-carbonitrile (CID 71739778) is 1-(4-methylphenyl)-5-phenyl-3-(7-phenyl-[1,2]oxazolo[3,4-d]pyridazin-4-yl)pyrazole-4-carbonitrile.
What is the SMILES notation for 1-(4-methylphenyl)-5-phenyl-3-(7-phenyl-[1,2]oxazolo[3,4-d]pyridazin-4-yl)pyrazole-4-carbonitrile?
The canonical SMILES for 1-(4-methylphenyl)-5-phenyl-3-(7-phenyl-[1,2]oxazolo[3,4-d]pyridazin-4-yl)pyrazole-4-carbonitrile is Cc1ccc(-n2nc(-c3nnc(-c4ccccc4)c4nocc34)c(C#N)c2-c2ccccc2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-5-phenyl-3-(7-phenyl-[1,2]oxazolo[3,4-d]pyridazin-4-yl)pyrazole-4-carbonitrile?
The InChIKey is BWAIKRNFHWZTMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18N6O/c1-18-12-14-21(15-13-18)34-28(20-10-6-3-7-11-20)22(16-29)26(32-34)25-23-17-35-33-27(23)24(30-31-25)19-8-4-2-5-9-19/h2-15,17H,1H3.
What are the key properties of 1-(4-methylphenyl)-5-phenyl-3-(7-phenyl-[1,2]oxazolo[3,4-d]pyridazin-4-yl)pyrazole-4-carbonitrile?
1-(4-methylphenyl)-5-phenyl-3-(7-phenyl-[1,2]oxazolo[3,4-d]pyridazin-4-yl)pyrazole-4-carbonitrile has a molecular weight of 454.49 g/mol, XLogP of 5.98, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-5-phenyl-3-(7-phenyl-[1,2]oxazolo[3,4-d]pyridazin-4-yl)pyrazole-4-carbonitrile is sourced from PubChem (CID 71739778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).