3-methyl-1-[(3-methylindazol-1-yl)-(4-nitrophenyl)methyl]indazole

C23H19N5O2 — CID 14962540

IUPAC3-methyl-1-[(3-methylindazol-1-yl)-(4-nitrophenyl)methyl]indazole
SMILESCc1nn(C(c2ccc([N+](=O)[O-])cc2)n2nc(C)c3ccccc32)c2ccccc12
InChIInChI=1S/C23H19N5O2/c1-15-19-7-3-5-9-21(19)26(24-15)23(17-11-13-18(14-12-17)28(29)30)27-22-10-6-4-8-20(22)16(2)25-27/h3-14,23H,1-2H3
InChIKeyGKLWDSIMFISBGX-UHFFFAOYSA-N
MW397.44 g/mol
LogP5.01
Rot. Bonds4

About 3-methyl-1-[(3-methylindazol-1-yl)-(4-nitrophenyl)methyl]indazole

3-methyl-1-[(3-methylindazol-1-yl)-(4-nitrophenyl)methyl]indazole (PubChem CID 14962540) has the molecular formula C23H19N5O2 and a molecular weight of 397.44 g/mol. Its IUPAC name is 3-methyl-1-[(3-methylindazol-1-yl)-(4-nitrophenyl)methyl]indazole.

Molecular Properties

Compound Name3-methyl-1-[(3-methylindazol-1-yl)-(4-nitrophenyl)methyl]indazole
PubChem CID14962540
Molecular FormulaC23H19N5O2
Molecular Weight397.44 g/mol
Exact Mass397.15
IUPAC Name3-methyl-1-[(3-methylindazol-1-yl)-(4-nitrophenyl)methyl]indazole
SMILESCc1nn(C(c2ccc([N+](=O)[O-])cc2)n2nc(C)c3ccccc32)c2ccccc12
InChIInChI=1S/C23H19N5O2/c1-15-19-7-3-5-9-21(19)26(24-15)23(17-11-13-18(14-12-17)28(29)30)27-22-10-6-4-8-20(22)16(2)25-27/h3-14,23H,1-2H3
InChIKeyGKLWDSIMFISBGX-UHFFFAOYSA-N
XLogP5.01
TPSA78.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.44
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

1-nitro-4-(1-phenylethyl)benzene
CID 11790935
ethane;1-(1-ethoxypropyl)-3-methyl-6-nitroindazole
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3-(4-methylphenyl)-1-(4-nitrophenyl)indazole
CID 10215228
1-methyl-3-[2-nitro-1-(4-nitrophenyl)ethyl]indole
CID 135011392
N-[benzotriazol-1-yl-(4-nitrophenyl)methyl]-4-methylaniline
CID 3681820
3-nitro-9-(4-nitrophenyl)carbazole
CID 23847398
1-nitro-4-[2,2,2-trichloro-1-(4-nitrophenyl)ethyl]benzene
CID 5102756
N-[benzotriazol-1-yl-(4-nitrophenyl)methyl]acetamide
CID 3710578
2-(2-chloro-5-nitrophenyl)-4-methylphthalazin-1-one
CID 22295506
ethyl 2-(4-nitrophenyl)-2-phenylacetate
CID 171639560
2-[1-(4-nitrophenyl)ethyl]pyrazol-3-amine
CID 16781407
4-methyl-2-(4-nitrophenyl)quinazoline
CID 742061

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(3-methylindazol-1-yl)-(4-nitrophenyl)methyl]indazole?
The IUPAC name of 3-methyl-1-[(3-methylindazol-1-yl)-(4-nitrophenyl)methyl]indazole (CID 14962540) is 3-methyl-1-[(3-methylindazol-1-yl)-(4-nitrophenyl)methyl]indazole.
What is the SMILES notation for 3-methyl-1-[(3-methylindazol-1-yl)-(4-nitrophenyl)methyl]indazole?
The canonical SMILES for 3-methyl-1-[(3-methylindazol-1-yl)-(4-nitrophenyl)methyl]indazole is Cc1nn(C(c2ccc([N+](=O)[O-])cc2)n2nc(C)c3ccccc32)c2ccccc12.
What is the InChIKey of 3-methyl-1-[(3-methylindazol-1-yl)-(4-nitrophenyl)methyl]indazole?
The InChIKey is GKLWDSIMFISBGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O2/c1-15-19-7-3-5-9-21(19)26(24-15)23(17-11-13-18(14-12-17)28(29)30)27-22-10-6-4-8-20(22)16(2)25-27/h3-14,23H,1-2H3.
What are the key properties of 3-methyl-1-[(3-methylindazol-1-yl)-(4-nitrophenyl)methyl]indazole?
3-methyl-1-[(3-methylindazol-1-yl)-(4-nitrophenyl)methyl]indazole has a molecular weight of 397.44 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(3-methylindazol-1-yl)-(4-nitrophenyl)methyl]indazole is sourced from PubChem (CID 14962540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).