7-(4-methoxyphenyl)-2-(4-methylphenyl)-5-phenyl-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile

C27H22N4O — CID 139222313

IUPAC7-(4-methoxyphenyl)-2-(4-methylphenyl)-5-phenyl-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCOc1ccc(C2=CC(c3ccccc3)=NC3=C(C#N)C(c4ccc(C)cc4)NN23)cc1
InChIInChI=1S/C27H22N4O/c1-18-8-10-21(11-9-18)26-23(17-28)27-29-24(19-6-4-3-5-7-19)16-25(31(27)30-26)20-12-14-22(32-2)15-13-20/h3-16,26,30H,1-2H3
InChIKeyFBWJOKFPVHJYNT-UHFFFAOYSA-N
MW418.50 g/mol
LogP5.14
Rot. Bonds4

About 7-(4-methoxyphenyl)-2-(4-methylphenyl)-5-phenyl-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile

7-(4-methoxyphenyl)-2-(4-methylphenyl)-5-phenyl-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 139222313) has the molecular formula C27H22N4O and a molecular weight of 418.50 g/mol. Its IUPAC name is 7-(4-methoxyphenyl)-2-(4-methylphenyl)-5-phenyl-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name7-(4-methoxyphenyl)-2-(4-methylphenyl)-5-phenyl-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
PubChem CID139222313
Molecular FormulaC27H22N4O
Molecular Weight418.50 g/mol
Exact Mass418.18
IUPAC Name7-(4-methoxyphenyl)-2-(4-methylphenyl)-5-phenyl-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCOc1ccc(C2=CC(c3ccccc3)=NC3=C(C#N)C(c4ccc(C)cc4)NN23)cc1
InChIInChI=1S/C27H22N4O/c1-18-8-10-21(11-9-18)26-23(17-28)27-29-24(19-6-4-3-5-7-19)16-25(31(27)30-26)20-12-14-22(32-2)15-13-20/h3-16,26,30H,1-2H3
InChIKeyFBWJOKFPVHJYNT-UHFFFAOYSA-N
XLogP5.14
TPSA60.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.50
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-methylphenyl)-5,7-diphenyl-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 139222314
methane;1-methoxy-4-methylbenzene;1-methyl-4-phenylbenzene
CID 160612603
(2S,4S)-2-(4-methoxyphenyl)-6-phenyl-4-pyridin-4-yl-3,4-dihydro-2H-pyran-5-carbonitrile
CID 101117525
(5S)-5-(4-methoxyphenyl)-7-(4-methylphenyl)-2-phenyl-5,6-dihydroimidazo[1,2-a]pyrimidine
CID 7392449
(4S)-6-amino-4-(4-methoxyphenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 1223293
3-(4-methoxyphenyl)-4-(4-methylphenyl)-5-phenyl-1,2,4-triazole
CID 102231682
(2R,4R)-2-methoxy-4-(4-methoxyphenyl)-2-methyl-6-phenyl-3,4-dihydropyran-5-carbonitrile
CID 23238127
2,5-bis(4-methoxyphenyl)-1,3-bis(4-methylphenyl)-2,3-dihydropyrrole
CID 90120132
6-amino-4-(4-methoxyphenyl)-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3125753
(4S)-4-(4-methoxyphenyl)-1-(4-methylphenyl)-3-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136909863
(4R)-5,5,6,6-tetramethoxy-4-(4-methoxyphenyl)-2-phenyl-4H-pyran-3-carbonitrile
CID 7285391
2-[4-(4-methoxyphenyl)piperazin-1-yl]-4-phenyl-1,3-thiazole-5-carbonitrile
CID 68904389

Frequently Asked Questions

What is the IUPAC name of 7-(4-methoxyphenyl)-2-(4-methylphenyl)-5-phenyl-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The IUPAC name of 7-(4-methoxyphenyl)-2-(4-methylphenyl)-5-phenyl-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 139222313) is 7-(4-methoxyphenyl)-2-(4-methylphenyl)-5-phenyl-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for 7-(4-methoxyphenyl)-2-(4-methylphenyl)-5-phenyl-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The canonical SMILES for 7-(4-methoxyphenyl)-2-(4-methylphenyl)-5-phenyl-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile is COc1ccc(C2=CC(c3ccccc3)=NC3=C(C#N)C(c4ccc(C)cc4)NN23)cc1.
What is the InChIKey of 7-(4-methoxyphenyl)-2-(4-methylphenyl)-5-phenyl-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The InChIKey is FBWJOKFPVHJYNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O/c1-18-8-10-21(11-9-18)26-23(17-28)27-29-24(19-6-4-3-5-7-19)16-25(31(27)30-26)20-12-14-22(32-2)15-13-20/h3-16,26,30H,1-2H3.
What are the key properties of 7-(4-methoxyphenyl)-2-(4-methylphenyl)-5-phenyl-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile?
7-(4-methoxyphenyl)-2-(4-methylphenyl)-5-phenyl-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 418.50 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methoxyphenyl)-2-(4-methylphenyl)-5-phenyl-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 139222313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).