6-hydroxy-4-(4-imidazol-1-ylphenyl)-1-methyl-3-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile

C23H17N5O2 — CID 135133022

IUPAC6-hydroxy-4-(4-imidazol-1-ylphenyl)-1-methyl-3-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
SMILESCn1nc(-c2ccccc2)c2c1OC(O)=C(C#N)C2c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C23H17N5O2/c1-27-22-20(21(26-27)16-5-3-2-4-6-16)19(18(13-24)23(29)30-22)15-7-9-17(10-8-15)28-12-11-25-14-28/h2-12,14,19,29H,1H3
InChIKeyKDOJTHHZBURZGA-UHFFFAOYSA-N
MW395.42 g/mol
LogP4.09
Rot. Bonds3

About 6-hydroxy-4-(4-imidazol-1-ylphenyl)-1-methyl-3-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile

6-hydroxy-4-(4-imidazol-1-ylphenyl)-1-methyl-3-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (PubChem CID 135133022) has the molecular formula C23H17N5O2 and a molecular weight of 395.42 g/mol. Its IUPAC name is 6-hydroxy-4-(4-imidazol-1-ylphenyl)-1-methyl-3-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name6-hydroxy-4-(4-imidazol-1-ylphenyl)-1-methyl-3-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
PubChem CID135133022
Molecular FormulaC23H17N5O2
Molecular Weight395.42 g/mol
Exact Mass395.14
IUPAC Name6-hydroxy-4-(4-imidazol-1-ylphenyl)-1-methyl-3-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
SMILESCn1nc(-c2ccccc2)c2c1OC(O)=C(C#N)C2c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C23H17N5O2/c1-27-22-20(21(26-27)16-5-3-2-4-6-16)19(18(13-24)23(29)30-22)15-7-9-17(10-8-15)28-12-11-25-14-28/h2-12,14,19,29H,1H3
InChIKeyKDOJTHHZBURZGA-UHFFFAOYSA-N
XLogP4.09
TPSA88.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dhp_amino_CN_B(9)', 'substructure': 'N/A'}

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Related Compounds

4-(Imidazol-1-ylmethyl)-3-(4-methoxyphenyl)-1-phenyl-pyrazole
CID 41673734
6-amino-4-(4-imidazol-1-ylphenyl)-1,3-dimethyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 118648130
6-amino-4-(4-imidazol-1-ylphenyl)-1-methyl-3-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 124148475
1-(4-Fluorophenyl)-4-(imidazol-1-ylmethyl)-3-(4-methoxyphenyl)pyrazole
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2-Amino-4-(5-imidazol-1-yl-3-methyl-1-phenylpyrazol-4-yl)-6-(4-methoxyphenyl)pyridine-3-carbonitrile
CID 90682902
2-Amino-6-(4-methoxyphenyl)-4-[3-methyl-5-(4-methylimidazol-1-yl)-1-phenylpyrazol-4-yl]pyridine-3-carbonitrile
CID 90682903
6-amino-4-(5-imidazol-1-yl-3-methyl-1-phenylpyrazol-4-yl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 102137217
6-(4-(1H-Imidazol-1-yl)phenyl)-3-methoxy-1-phenyl-1H-indazole
CID 58483627
3-{5-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]-4-phenyl-1H-imidazol-1-yl}propan-1-ol
CID 50964944
6-amino-1-(4-fluorophenyl)-4-(4-imidazol-1-ylphenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 124148637
2-(4-Cyclopropyl-6-methoxypyrimidin-5-yl)-5-methyl-7-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]pyrrolo[3,2-d]pyrimidine
CID 172774564
4-methoxy-6-(3-{1-[(1-methyl-1H-imidazol-5-yl)methyl]-1H-pyrazol-3-yl}phenyl)pyrimidine
CID 28099735

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-4-(4-imidazol-1-ylphenyl)-1-methyl-3-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The IUPAC name of 6-hydroxy-4-(4-imidazol-1-ylphenyl)-1-methyl-3-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (CID 135133022) is 6-hydroxy-4-(4-imidazol-1-ylphenyl)-1-methyl-3-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.
What is the SMILES notation for 6-hydroxy-4-(4-imidazol-1-ylphenyl)-1-methyl-3-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The canonical SMILES for 6-hydroxy-4-(4-imidazol-1-ylphenyl)-1-methyl-3-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is Cn1nc(-c2ccccc2)c2c1OC(O)=C(C#N)C2c1ccc(-n2ccnc2)cc1.
What is the InChIKey of 6-hydroxy-4-(4-imidazol-1-ylphenyl)-1-methyl-3-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The InChIKey is KDOJTHHZBURZGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N5O2/c1-27-22-20(21(26-27)16-5-3-2-4-6-16)19(18(13-24)23(29)30-22)15-7-9-17(10-8-15)28-12-11-25-14-28/h2-12,14,19,29H,1H3.
What are the key properties of 6-hydroxy-4-(4-imidazol-1-ylphenyl)-1-methyl-3-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
6-hydroxy-4-(4-imidazol-1-ylphenyl)-1-methyl-3-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile has a molecular weight of 395.42 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-4-(4-imidazol-1-ylphenyl)-1-methyl-3-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is sourced from PubChem (CID 135133022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).