6-amino-4-(4-imidazol-1-ylphenyl)-3-(5-isocyano-1-benzofuran-2-yl)-1-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile

C26H17N7O2 — CID 140879512

IUPAC6-amino-4-(4-imidazol-1-ylphenyl)-3-(5-isocyano-1-benzofuran-2-yl)-1-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
SMILES[C-]#[N+]c1ccc2oc(-c3nn(C)c4c3C(c3ccc(-n5ccnc5)cc3)C(C#N)=C(N)O4)cc2c1
InChIInChI=1S/C26H17N7O2/c1-29-17-5-8-20-16(11-17)12-21(34-20)24-23-22(19(13-27)25(28)35-26(23)32(2)31-24)15-3-6-18(7-4-15)33-10-9-30-14-33/h3-12,14,22H,28H2,2H3
InChIKeyNIDQDCMWZCBOSB-UHFFFAOYSA-N
MW459.47 g/mol
LogP4.79
Rot. Bonds3

About 6-amino-4-(4-imidazol-1-ylphenyl)-3-(5-isocyano-1-benzofuran-2-yl)-1-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile

6-amino-4-(4-imidazol-1-ylphenyl)-3-(5-isocyano-1-benzofuran-2-yl)-1-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (PubChem CID 140879512) has the molecular formula C26H17N7O2 and a molecular weight of 459.47 g/mol. Its IUPAC name is 6-amino-4-(4-imidazol-1-ylphenyl)-3-(5-isocyano-1-benzofuran-2-yl)-1-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name6-amino-4-(4-imidazol-1-ylphenyl)-3-(5-isocyano-1-benzofuran-2-yl)-1-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
PubChem CID140879512
Molecular FormulaC26H17N7O2
Molecular Weight459.47 g/mol
Exact Mass459.14
IUPAC Name6-amino-4-(4-imidazol-1-ylphenyl)-3-(5-isocyano-1-benzofuran-2-yl)-1-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
SMILES[C-]#[N+]c1ccc2oc(-c3nn(C)c4c3C(c3ccc(-n5ccnc5)cc3)C(C#N)=C(N)O4)cc2c1
InChIInChI=1S/C26H17N7O2/c1-29-17-5-8-20-16(11-17)12-21(34-20)24-23-22(19(13-27)25(28)35-26(23)32(2)31-24)15-3-6-18(7-4-15)33-10-9-30-14-33/h3-12,14,22H,28H2,2H3
InChIKeyNIDQDCMWZCBOSB-UHFFFAOYSA-N
XLogP4.79
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.47
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-4-(4-imidazol-1-ylphenyl)-3-(5-isocyano-1-benzofuran-2-yl)-1-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The IUPAC name of 6-amino-4-(4-imidazol-1-ylphenyl)-3-(5-isocyano-1-benzofuran-2-yl)-1-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (CID 140879512) is 6-amino-4-(4-imidazol-1-ylphenyl)-3-(5-isocyano-1-benzofuran-2-yl)-1-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.
What is the SMILES notation for 6-amino-4-(4-imidazol-1-ylphenyl)-3-(5-isocyano-1-benzofuran-2-yl)-1-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The canonical SMILES for 6-amino-4-(4-imidazol-1-ylphenyl)-3-(5-isocyano-1-benzofuran-2-yl)-1-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is [C-]#[N+]c1ccc2oc(-c3nn(C)c4c3C(c3ccc(-n5ccnc5)cc3)C(C#N)=C(N)O4)cc2c1.
What is the InChIKey of 6-amino-4-(4-imidazol-1-ylphenyl)-3-(5-isocyano-1-benzofuran-2-yl)-1-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The InChIKey is NIDQDCMWZCBOSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17N7O2/c1-29-17-5-8-20-16(11-17)12-21(34-20)24-23-22(19(13-27)25(28)35-26(23)32(2)31-24)15-3-6-18(7-4-15)33-10-9-30-14-33/h3-12,14,22H,28H2,2H3.
What are the key properties of 6-amino-4-(4-imidazol-1-ylphenyl)-3-(5-isocyano-1-benzofuran-2-yl)-1-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
6-amino-4-(4-imidazol-1-ylphenyl)-3-(5-isocyano-1-benzofuran-2-yl)-1-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile has a molecular weight of 459.47 g/mol, XLogP of 4.79, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-(4-imidazol-1-ylphenyl)-3-(5-isocyano-1-benzofuran-2-yl)-1-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is sourced from PubChem (CID 140879512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).