(7Z)-7-benzylidene-5-methyl-2-(4-nitrophenyl)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrazolo[4,3-c]pyridin-5-ium

C26H25N4O2+ — CID 46859236

IUPAC(7Z)-7-benzylidene-5-methyl-2-(4-nitrophenyl)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrazolo[4,3-c]pyridin-5-ium
SMILESC[NH+]1C/C(=C/c2ccccc2)C2=NN(c3ccc([N+](=O)[O-])cc3)C(c3ccccc3)C2C1
InChIInChI=1S/C26H24N4O2/c1-28-17-21(16-19-8-4-2-5-9-19)25-24(18-28)26(20-10-6-3-7-11-20)29(27-25)22-12-14-23(15-13-22)30(31)32/h2-16,24,26H,17-18H2,1H3/p+1/b21-16-
InChIKeyNHEVDTXSNBOERE-PGMHBOJBSA-O
MW425.51 g/mol
LogP3.74
Rot. Bonds4

About (7Z)-7-benzylidene-5-methyl-2-(4-nitrophenyl)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrazolo[4,3-c]pyridin-5-ium

(7Z)-7-benzylidene-5-methyl-2-(4-nitrophenyl)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrazolo[4,3-c]pyridin-5-ium (PubChem CID 46859236) has the molecular formula C26H25N4O2+ and a molecular weight of 425.51 g/mol. Its IUPAC name is (7Z)-7-benzylidene-5-methyl-2-(4-nitrophenyl)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrazolo[4,3-c]pyridin-5-ium.

Molecular Properties

Compound Name(7Z)-7-benzylidene-5-methyl-2-(4-nitrophenyl)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrazolo[4,3-c]pyridin-5-ium
PubChem CID46859236
Molecular FormulaC26H25N4O2+
Molecular Weight425.51 g/mol
Exact Mass425.20
IUPAC Name(7Z)-7-benzylidene-5-methyl-2-(4-nitrophenyl)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrazolo[4,3-c]pyridin-5-ium
SMILESC[NH+]1C/C(=C/c2ccccc2)C2=NN(c3ccc([N+](=O)[O-])cc3)C(c3ccccc3)C2C1
InChIInChI=1S/C26H24N4O2/c1-28-17-21(16-19-8-4-2-5-9-19)25-24(18-28)26(20-10-6-3-7-11-20)29(27-25)22-12-14-23(15-13-22)30(31)32/h2-16,24,26H,17-18H2,1H3/p+1/b21-16-
InChIKeyNHEVDTXSNBOERE-PGMHBOJBSA-O
XLogP3.74
TPSA63.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of (7Z)-7-benzylidene-5-methyl-2-(4-nitrophenyl)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrazolo[4,3-c]pyridin-5-ium?
The IUPAC name of (7Z)-7-benzylidene-5-methyl-2-(4-nitrophenyl)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrazolo[4,3-c]pyridin-5-ium (CID 46859236) is (7Z)-7-benzylidene-5-methyl-2-(4-nitrophenyl)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrazolo[4,3-c]pyridin-5-ium.
What is the SMILES notation for (7Z)-7-benzylidene-5-methyl-2-(4-nitrophenyl)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrazolo[4,3-c]pyridin-5-ium?
The canonical SMILES for (7Z)-7-benzylidene-5-methyl-2-(4-nitrophenyl)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrazolo[4,3-c]pyridin-5-ium is C[NH+]1C/C(=C/c2ccccc2)C2=NN(c3ccc([N+](=O)[O-])cc3)C(c3ccccc3)C2C1.
What is the InChIKey of (7Z)-7-benzylidene-5-methyl-2-(4-nitrophenyl)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrazolo[4,3-c]pyridin-5-ium?
The InChIKey is NHEVDTXSNBOERE-PGMHBOJBSA-O. The full InChI is InChI=1S/C26H24N4O2/c1-28-17-21(16-19-8-4-2-5-9-19)25-24(18-28)26(20-10-6-3-7-11-20)29(27-25)22-12-14-23(15-13-22)30(31)32/h2-16,24,26H,17-18H2,1H3/p+1/b21-16-.
What are the key properties of (7Z)-7-benzylidene-5-methyl-2-(4-nitrophenyl)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrazolo[4,3-c]pyridin-5-ium?
(7Z)-7-benzylidene-5-methyl-2-(4-nitrophenyl)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrazolo[4,3-c]pyridin-5-ium has a molecular weight of 425.51 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7Z)-7-benzylidene-5-methyl-2-(4-nitrophenyl)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrazolo[4,3-c]pyridin-5-ium is sourced from PubChem (CID 46859236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).