(3,5-dinitrophenyl)-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone

C23H18N4O7 — CID 4557325

IUPAC(3,5-dinitrophenyl)-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone
SMILESO=C(c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)N1N=C2C(=Cc3ccco3)CCCC2C1c1ccco1
InChIInChI=1S/C23H18N4O7/c28-23(15-10-16(26(29)30)13-17(11-15)27(31)32)25-22(20-7-3-9-34-20)19-6-1-4-14(21(19)24-25)12-18-5-2-8-33-18/h2-3,5,7-13,19,22H,1,4,6H2
InChIKeyNBMXAGJZVUEAEY-UHFFFAOYSA-N
MW462.42 g/mol
LogP5.13
Rot. Bonds5

About (3,5-dinitrophenyl)-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone

(3,5-dinitrophenyl)-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone (PubChem CID 4557325) has the molecular formula C23H18N4O7 and a molecular weight of 462.42 g/mol. Its IUPAC name is (3,5-dinitrophenyl)-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone.

Molecular Properties

Compound Name(3,5-dinitrophenyl)-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone
PubChem CID4557325
Molecular FormulaC23H18N4O7
Molecular Weight462.42 g/mol
Exact Mass462.12
IUPAC Name(3,5-dinitrophenyl)-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone
SMILESO=C(c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)N1N=C2C(=Cc3ccco3)CCCC2C1c1ccco1
InChIInChI=1S/C23H18N4O7/c28-23(15-10-16(26(29)30)13-17(11-15)27(31)32)25-22(20-7-3-9-34-20)19-6-1-4-14(21(19)24-25)12-18-5-2-8-33-18/h2-3,5,7-13,19,22H,1,4,6H2
InChIKeyNBMXAGJZVUEAEY-UHFFFAOYSA-N
XLogP5.13
TPSA145.23 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.42
LogP ≤ 55.13
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of (3,5-dinitrophenyl)-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone?
The IUPAC name of (3,5-dinitrophenyl)-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone (CID 4557325) is (3,5-dinitrophenyl)-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone.
What is the SMILES notation for (3,5-dinitrophenyl)-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone?
The canonical SMILES for (3,5-dinitrophenyl)-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone is O=C(c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)N1N=C2C(=Cc3ccco3)CCCC2C1c1ccco1.
What is the InChIKey of (3,5-dinitrophenyl)-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone?
The InChIKey is NBMXAGJZVUEAEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O7/c28-23(15-10-16(26(29)30)13-17(11-15)27(31)32)25-22(20-7-3-9-34-20)19-6-1-4-14(21(19)24-25)12-18-5-2-8-33-18/h2-3,5,7-13,19,22H,1,4,6H2.
What are the key properties of (3,5-dinitrophenyl)-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone?
(3,5-dinitrophenyl)-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone has a molecular weight of 462.42 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dinitrophenyl)-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone is sourced from PubChem (CID 4557325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).