6-amino-1-(2,4-dinitrophenyl)-4-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile

C19H12N6O5 — CID 167713895

IUPAC6-amino-1-(2,4-dinitrophenyl)-4-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
SMILESN#CC1=C(N)Oc2c(cnn2-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1c1ccccc1
InChIInChI=1S/C19H12N6O5/c20-9-13-17(11-4-2-1-3-5-11)14-10-22-23(19(14)30-18(13)21)15-7-6-12(24(26)27)8-16(15)25(28)29/h1-8,10,17H,21H2
InChIKeyIRQRSVKWDDPKIQ-UHFFFAOYSA-N
MW404.34 g/mol
LogP2.91
Rot. Bonds4

About 6-amino-1-(2,4-dinitrophenyl)-4-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile

6-amino-1-(2,4-dinitrophenyl)-4-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (PubChem CID 167713895) has the molecular formula C19H12N6O5 and a molecular weight of 404.34 g/mol. Its IUPAC name is 6-amino-1-(2,4-dinitrophenyl)-4-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name6-amino-1-(2,4-dinitrophenyl)-4-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
PubChem CID167713895
Molecular FormulaC19H12N6O5
Molecular Weight404.34 g/mol
Exact Mass404.09
IUPAC Name6-amino-1-(2,4-dinitrophenyl)-4-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
SMILESN#CC1=C(N)Oc2c(cnn2-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1c1ccccc1
InChIInChI=1S/C19H12N6O5/c20-9-13-17(11-4-2-1-3-5-11)14-10-22-23(19(14)30-18(13)21)15-7-6-12(24(26)27)8-16(15)25(28)29/h1-8,10,17H,21H2
InChIKeyIRQRSVKWDDPKIQ-UHFFFAOYSA-N
XLogP2.91
TPSA163.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.34
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-amino-5,8-dimethyl-4-(3-nitrophenyl)-7-oxo-4H-pyrano[2,3-b]pyridine-3,6-dicarbonitrile
CID 133188581
2-amino-4-(4-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 2838960
[2-amino-3-cyano-4-(3-nitrophenyl)-4H-chromen-7-yl] 2-(2-nitrophenoxy)acetate
CID 19122000
ethyl 6-amino-5-cyano-4-(2,4-dinitrophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169390304
[2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] 4-nitrobenzoate
CID 19123607
(4S)-6-amino-4-(2-chloro-6-nitrophenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 1289656
[2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] 2-nitrobenzoate
CID 19123615
7-amino-1,3-dimethyl-2,4-dioxo-5-phenyl-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile
CID 2815157
1-(2,4-dinitrophenyl)-5-phenyl-3-(4-phenylphenyl)pyrazole
CID 23583323
2-amino-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 2828792
(8R)-6-amino-8-(3-nitrophenyl)-2,4-dioxo-1,8-dihydropyrano[3,2-d]pyrimidine-7-carbonitrile
CID 7012371
1-(2,4-dinitrophenyl)-4-phenylazetidin-2-one
CID 102076312

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-(2,4-dinitrophenyl)-4-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The IUPAC name of 6-amino-1-(2,4-dinitrophenyl)-4-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (CID 167713895) is 6-amino-1-(2,4-dinitrophenyl)-4-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.
What is the SMILES notation for 6-amino-1-(2,4-dinitrophenyl)-4-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The canonical SMILES for 6-amino-1-(2,4-dinitrophenyl)-4-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is N#CC1=C(N)Oc2c(cnn2-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1c1ccccc1.
What is the InChIKey of 6-amino-1-(2,4-dinitrophenyl)-4-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The InChIKey is IRQRSVKWDDPKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N6O5/c20-9-13-17(11-4-2-1-3-5-11)14-10-22-23(19(14)30-18(13)21)15-7-6-12(24(26)27)8-16(15)25(28)29/h1-8,10,17H,21H2.
What are the key properties of 6-amino-1-(2,4-dinitrophenyl)-4-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
6-amino-1-(2,4-dinitrophenyl)-4-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile has a molecular weight of 404.34 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-(2,4-dinitrophenyl)-4-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is sourced from PubChem (CID 167713895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).