6-cyclohexa-1,5-dien-1-yl-7-(3-phenoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile

C25H18N4O — CID 163718920

IUPAC6-cyclohexa-1,5-dien-1-yl-7-(3-phenoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESN#Cc1cnn2c(-c3cccc(Oc4ccccc4)c3)c(C3=CCCC=C3)cnc12
InChIInChI=1S/C25H18N4O/c26-15-20-16-28-29-24(23(17-27-25(20)29)18-8-3-1-4-9-18)19-10-7-13-22(14-19)30-21-11-5-2-6-12-21/h2-3,5-14,16-17H,1,4H2
InChIKeyKPUDRLIGUDIPKT-UHFFFAOYSA-N
MW390.45 g/mol
LogP5.79
Rot. Bonds4

About 6-cyclohexa-1,5-dien-1-yl-7-(3-phenoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile

6-cyclohexa-1,5-dien-1-yl-7-(3-phenoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 163718920) has the molecular formula C25H18N4O and a molecular weight of 390.45 g/mol. Its IUPAC name is 6-cyclohexa-1,5-dien-1-yl-7-(3-phenoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name6-cyclohexa-1,5-dien-1-yl-7-(3-phenoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile
PubChem CID163718920
Molecular FormulaC25H18N4O
Molecular Weight390.45 g/mol
Exact Mass390.15
IUPAC Name6-cyclohexa-1,5-dien-1-yl-7-(3-phenoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESN#Cc1cnn2c(-c3cccc(Oc4ccccc4)c3)c(C3=CCCC=C3)cnc12
InChIInChI=1S/C25H18N4O/c26-15-20-16-28-29-24(23(17-27-25(20)29)18-8-3-1-4-9-18)19-10-7-13-22(14-19)30-21-11-5-2-6-12-21/h2-3,5-14,16-17H,1,4H2
InChIKeyKPUDRLIGUDIPKT-UHFFFAOYSA-N
XLogP5.79
TPSA63.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.45
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-(4-phenoxyphenyl)-7-phenylpyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 15957948
6-[4-[(2,4-dimethyl-1,3-thiazol-5-yl)methoxy]phenyl]-7-phenylpyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 69154726
ethyl 6-(4-phenoxyphenyl)-7-phenylpyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 15957947
2-(3-cyclohexa-1,5-dien-1-yloxyphenyl)-4-[3-[2-(3-phenoxyphenyl)-6-phenyl-4-pyridinyl]phenyl]-6-phenylpyridine
CID 58692884
7-(2-hydroxy-4,6-dimethoxyphenyl)-6-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 136866386
2-[3-[4-[2-[3-[2-(2-cyclohexa-1,5-dien-1-ylquinazolin-4-yl)phenyl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 174308909
2-(3-cyclohexa-1,5-dien-1-ylphenyl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine
CID 144909896
1-cyclohexa-1,5-dien-1-yl-2-methyl-3-phenylbenzene
CID 144787270
5-methyl-7-phenylpyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 1079878
4-(4-phenylphenoxy)benzene-1,2-dicarbonitrile
CID 746627
1-cyclohexa-1,5-dien-1-yl-2,3,4-triphenylbenzene
CID 174079697
4,5-diphenoxybenzene-1,2-dicarbonitrile
CID 680327

Frequently Asked Questions

What is the IUPAC name of 6-cyclohexa-1,5-dien-1-yl-7-(3-phenoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The IUPAC name of 6-cyclohexa-1,5-dien-1-yl-7-(3-phenoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 163718920) is 6-cyclohexa-1,5-dien-1-yl-7-(3-phenoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for 6-cyclohexa-1,5-dien-1-yl-7-(3-phenoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The canonical SMILES for 6-cyclohexa-1,5-dien-1-yl-7-(3-phenoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile is N#Cc1cnn2c(-c3cccc(Oc4ccccc4)c3)c(C3=CCCC=C3)cnc12.
What is the InChIKey of 6-cyclohexa-1,5-dien-1-yl-7-(3-phenoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The InChIKey is KPUDRLIGUDIPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N4O/c26-15-20-16-28-29-24(23(17-27-25(20)29)18-8-3-1-4-9-18)19-10-7-13-22(14-19)30-21-11-5-2-6-12-21/h2-3,5-14,16-17H,1,4H2.
What are the key properties of 6-cyclohexa-1,5-dien-1-yl-7-(3-phenoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
6-cyclohexa-1,5-dien-1-yl-7-(3-phenoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 390.45 g/mol, XLogP of 5.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclohexa-1,5-dien-1-yl-7-(3-phenoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 163718920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).