6-amino-4-(4-nitrophenyl)-3-(4-phenylmethoxyphenyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile

C26H23N5O4 — CID 78229756

IUPAC6-amino-4-(4-nitrophenyl)-3-(4-phenylmethoxyphenyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESN#CC1=C(N)OC2NNC(c3ccc(OCc4ccccc4)cc3)C2C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H23N5O4/c27-14-21-22(17-6-10-19(11-7-17)31(32)33)23-24(29-30-26(23)35-25(21)28)18-8-12-20(13-9-18)34-15-16-4-2-1-3-5-16/h1-13,22-24,26,29-30H,15,28H2
InChIKeyXVIKOSXOROVQOS-UHFFFAOYSA-N
MW469.50 g/mol
LogP3.77
Rot. Bonds6

About 6-amino-4-(4-nitrophenyl)-3-(4-phenylmethoxyphenyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile

6-amino-4-(4-nitrophenyl)-3-(4-phenylmethoxyphenyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 78229756) has the molecular formula C26H23N5O4 and a molecular weight of 469.50 g/mol. Its IUPAC name is 6-amino-4-(4-nitrophenyl)-3-(4-phenylmethoxyphenyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name6-amino-4-(4-nitrophenyl)-3-(4-phenylmethoxyphenyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID78229756
Molecular FormulaC26H23N5O4
Molecular Weight469.50 g/mol
Exact Mass469.18
IUPAC Name6-amino-4-(4-nitrophenyl)-3-(4-phenylmethoxyphenyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESN#CC1=C(N)OC2NNC(c3ccc(OCc4ccccc4)cc3)C2C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H23N5O4/c27-14-21-22(17-6-10-19(11-7-17)31(32)33)23-24(29-30-26(23)35-25(21)28)18-8-12-20(13-9-18)34-15-16-4-2-1-3-5-16/h1-13,22-24,26,29-30H,15,28H2
InChIKeyXVIKOSXOROVQOS-UHFFFAOYSA-N
XLogP3.77
TPSA135.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.50
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-amino-3-(4-ethoxyphenyl)-4-(4-ethylphenyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 53447712
1-nitro-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 561294
6-amino-3-(4-methoxyphenyl)-4-(2-propoxyphenyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile;ethanol
CID 134080462
6-amino-3-methyl-4-naphthalen-2-yl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 71628541
6-amino-4-(4-cyanophenyl)-3-methyl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 71628567
1-benzyl-4-[(4-nitrophenyl)methoxy]benzene
CID 894511
1-[(1S)-2-nitrocyclopropyl]-4-phenylmethoxybenzene
CID 134350485
1-(4-nitrophenyl)-3-(4-phenylmethoxyphenyl)urea
CID 2956271
2-amino-7,7-dimethyl-5-oxo-4-(4-phenylmethoxyphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile
CID 3817237
6-amino-3-(1,3-benzodioxol-5-yl)-4-(3-methylphenyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 78213231
(4S)-6-amino-3-tert-butyl-4-(4-phenylmethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2196151
(4R)-2-amino-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1041798

Frequently Asked Questions

What is the IUPAC name of 6-amino-4-(4-nitrophenyl)-3-(4-phenylmethoxyphenyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of 6-amino-4-(4-nitrophenyl)-3-(4-phenylmethoxyphenyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 78229756) is 6-amino-4-(4-nitrophenyl)-3-(4-phenylmethoxyphenyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile.
What is the SMILES notation for 6-amino-4-(4-nitrophenyl)-3-(4-phenylmethoxyphenyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for 6-amino-4-(4-nitrophenyl)-3-(4-phenylmethoxyphenyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile is N#CC1=C(N)OC2NNC(c3ccc(OCc4ccccc4)cc3)C2C1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 6-amino-4-(4-nitrophenyl)-3-(4-phenylmethoxyphenyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is XVIKOSXOROVQOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O4/c27-14-21-22(17-6-10-19(11-7-17)31(32)33)23-24(29-30-26(23)35-25(21)28)18-8-12-20(13-9-18)34-15-16-4-2-1-3-5-16/h1-13,22-24,26,29-30H,15,28H2.
What are the key properties of 6-amino-4-(4-nitrophenyl)-3-(4-phenylmethoxyphenyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile?
6-amino-4-(4-nitrophenyl)-3-(4-phenylmethoxyphenyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 469.50 g/mol, XLogP of 3.77, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-(4-nitrophenyl)-3-(4-phenylmethoxyphenyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 78229756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).