6-[4-(2-ethylphenyl)phenyl]-3-isocyano-1-(4-methoxyphenyl)pyrazolo[4,5-d]pyrimidin-7-one

C27H21N5O2 — CID 59058809

IUPAC6-[4-(2-ethylphenyl)phenyl]-3-isocyano-1-(4-methoxyphenyl)pyrazolo[4,5-d]pyrimidin-7-one
SMILES[C-]#[N+]c1nn(-c2ccc(OC)cc2)c2c(=O)n(-c3ccc(-c4ccccc4CC)cc3)cnc12
InChIInChI=1S/C27H21N5O2/c1-4-18-7-5-6-8-23(18)19-9-11-20(12-10-19)31-17-29-24-25(27(31)33)32(30-26(24)28-2)21-13-15-22(34-3)16-14-21/h5-17H,4H2,1,3H3
InChIKeyPDOVTIAPXNWXHW-UHFFFAOYSA-N
MW447.50 g/mol
LogP5.36
Rot. Bonds5

About 6-[4-(2-ethylphenyl)phenyl]-3-isocyano-1-(4-methoxyphenyl)pyrazolo[4,5-d]pyrimidin-7-one

6-[4-(2-ethylphenyl)phenyl]-3-isocyano-1-(4-methoxyphenyl)pyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 59058809) has the molecular formula C27H21N5O2 and a molecular weight of 447.50 g/mol. Its IUPAC name is 6-[4-(2-ethylphenyl)phenyl]-3-isocyano-1-(4-methoxyphenyl)pyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-[4-(2-ethylphenyl)phenyl]-3-isocyano-1-(4-methoxyphenyl)pyrazolo[4,5-d]pyrimidin-7-one
PubChem CID59058809
Molecular FormulaC27H21N5O2
Molecular Weight447.50 g/mol
Exact Mass447.17
IUPAC Name6-[4-(2-ethylphenyl)phenyl]-3-isocyano-1-(4-methoxyphenyl)pyrazolo[4,5-d]pyrimidin-7-one
SMILES[C-]#[N+]c1nn(-c2ccc(OC)cc2)c2c(=O)n(-c3ccc(-c4ccccc4CC)cc3)cnc12
InChIInChI=1S/C27H21N5O2/c1-4-18-7-5-6-8-23(18)19-9-11-20(12-10-19)31-17-29-24-25(27(31)33)32(30-26(24)28-2)21-13-15-22(34-3)16-14-21/h5-17H,4H2,1,3H3
InChIKeyPDOVTIAPXNWXHW-UHFFFAOYSA-N
XLogP5.36
TPSA66.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.50
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 6-[4-(2-ethylphenyl)phenyl]-3-isocyano-1-(4-methoxyphenyl)pyrazolo[4,5-d]pyrimidin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[3-isocyano-1-(4-methoxyphenyl)-7-oxopyrazolo[4,5-d]pyrimidin-6-yl]phenyl]benzenesulfonamide
CID 22086914
1-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-7-(4-methoxyphenyl)purin-6-one
CID 18754092
7-(4-methoxyphenyl)-1-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]purin-6-one
CID 18753728
2-[4-[1-(4-methoxyphenyl)-3-(methylperoxymethyl)-7-oxopyrazolo[4,5-d]pyrimidin-6-yl]phenyl]benzenesulfonamide
CID 22086916
1-(4-methoxyphenyl)-3-methyl-6-[4-(2-methylimidazol-1-yl)phenyl]pyrazolo[4,5-d]pyrimidin-7-one
CID 22086993
1-[3-[[2-hydroxyethyl(methyl)amino]methyl]-4-phenylphenyl]-7-(4-methoxyphenyl)purin-6-one
CID 70030178
1-[2-fluoro-4-[2-(methylaminomethyl)phenyl]phenyl]-7-(4-methoxyphenyl)purin-6-one
CID 18753866
6-[4-[2-[[ethyl(methyl)amino]methyl]phenyl]phenyl]-1-(4-methoxyphenyl)-5,6-dihydro-4H-imidazo[4,5-c]pyridin-7-one
CID 18754026
3-(4-methoxyphenyl)phenanthro[9,10-d]imidazole
CID 175875241
4-(4-methoxyphenyl)-2-phenyl-1,2,4-triazol-3-one
CID 101148539
1-[2-fluoro-4-[2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-7-(4-methoxyphenyl)purin-6-one
CID 20610938
1-ethyl-2,3-bis(4-methoxyphenyl)benzene
CID 54211857

Frequently Asked Questions

What is the IUPAC name of 6-[4-(2-ethylphenyl)phenyl]-3-isocyano-1-(4-methoxyphenyl)pyrazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 6-[4-(2-ethylphenyl)phenyl]-3-isocyano-1-(4-methoxyphenyl)pyrazolo[4,5-d]pyrimidin-7-one (CID 59058809) is 6-[4-(2-ethylphenyl)phenyl]-3-isocyano-1-(4-methoxyphenyl)pyrazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 6-[4-(2-ethylphenyl)phenyl]-3-isocyano-1-(4-methoxyphenyl)pyrazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 6-[4-(2-ethylphenyl)phenyl]-3-isocyano-1-(4-methoxyphenyl)pyrazolo[4,5-d]pyrimidin-7-one is [C-]#[N+]c1nn(-c2ccc(OC)cc2)c2c(=O)n(-c3ccc(-c4ccccc4CC)cc3)cnc12.
What is the InChIKey of 6-[4-(2-ethylphenyl)phenyl]-3-isocyano-1-(4-methoxyphenyl)pyrazolo[4,5-d]pyrimidin-7-one?
The InChIKey is PDOVTIAPXNWXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N5O2/c1-4-18-7-5-6-8-23(18)19-9-11-20(12-10-19)31-17-29-24-25(27(31)33)32(30-26(24)28-2)21-13-15-22(34-3)16-14-21/h5-17H,4H2,1,3H3.
What are the key properties of 6-[4-(2-ethylphenyl)phenyl]-3-isocyano-1-(4-methoxyphenyl)pyrazolo[4,5-d]pyrimidin-7-one?
6-[4-(2-ethylphenyl)phenyl]-3-isocyano-1-(4-methoxyphenyl)pyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 447.50 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2-ethylphenyl)phenyl]-3-isocyano-1-(4-methoxyphenyl)pyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 59058809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).