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

C27H22N8O — CID 102137217

IUPAC6-amino-4-(5-imidazol-1-yl-3-methyl-1-phenylpyrazol-4-yl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
SMILESCc1nn(-c2ccccc2)c2c1C(c1c(C)nn(-c3ccccc3)c1-n1ccnc1)C(C#N)=C(N)O2
InChIInChI=1S/C27H22N8O/c1-17-22(26(33-14-13-30-16-33)34(31-17)19-9-5-3-6-10-19)24-21(15-28)25(29)36-27-23(24)18(2)32-35(27)20-11-7-4-8-12-20/h3-14,16,24H,29H2,1-2H3
InChIKeyPDKHIHNUQIOOAS-UHFFFAOYSA-N
MW474.53 g/mol
LogP4.08
Rot. Bonds4

About 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

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 (PubChem CID 102137217) has the molecular formula C27H22N8O and a molecular weight of 474.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-amino-4-(5-imidazol-1-yl-3-methyl-1-phenylpyrazol-4-yl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
PubChem CID102137217
Molecular FormulaC27H22N8O
Molecular Weight474.53 g/mol
Exact Mass474.19
IUPAC Name6-amino-4-(5-imidazol-1-yl-3-methyl-1-phenylpyrazol-4-yl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
SMILESCc1nn(-c2ccccc2)c2c1C(c1c(C)nn(-c3ccccc3)c1-n1ccnc1)C(C#N)=C(N)O2
InChIInChI=1S/C27H22N8O/c1-17-22(26(33-14-13-30-16-33)34(31-17)19-9-5-3-6-10-19)24-21(15-28)25(29)36-27-23(24)18(2)32-35(27)20-11-7-4-8-12-20/h3-14,16,24H,29H2,1-2H3
InChIKeyPDKHIHNUQIOOAS-UHFFFAOYSA-N
XLogP4.08
TPSA112.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.53
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nn(-c2ccccc2)c2c1C(c1c(C)nn(-c3ccccc3)c1-n1ccnc1)C(C#N)=C(N)O2.
What is the InChIKey of 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?
The InChIKey is PDKHIHNUQIOOAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N8O/c1-17-22(26(33-14-13-30-16-33)34(31-17)19-9-5-3-6-10-19)24-21(15-28)25(29)36-27-23(24)18(2)32-35(27)20-11-7-4-8-12-20/h3-14,16,24H,29H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 474.53 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 102137217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).