N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-1H-indazol-5-amine

C16H16N4O4 — CID 784047

IUPACN-[(4,5-dimethoxy-2-nitrophenyl)methyl]-1H-indazol-5-amine
SMILESCOc1cc(CNc2ccc3[nH]ncc3c2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C16H16N4O4/c1-23-15-6-11(14(20(21)22)7-16(15)24-2)8-17-12-3-4-13-10(5-12)9-18-19-13/h3-7,9,17H,8H2,1-2H3,(H,18,19)
InChIKeyVAXHFYNHLZEWNT-UHFFFAOYSA-N
MW328.33 g/mol
LogP3.10
Rot. Bonds6

About N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-1H-indazol-5-amine

N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-1H-indazol-5-amine (PubChem CID 784047) has the molecular formula C16H16N4O4 and a molecular weight of 328.33 g/mol. Its IUPAC name is N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-1H-indazol-5-amine.

Molecular Properties

Compound NameN-[(4,5-dimethoxy-2-nitrophenyl)methyl]-1H-indazol-5-amine
PubChem CID784047
Molecular FormulaC16H16N4O4
Molecular Weight328.33 g/mol
Exact Mass328.12
IUPAC NameN-[(4,5-dimethoxy-2-nitrophenyl)methyl]-1H-indazol-5-amine
SMILESCOc1cc(CNc2ccc3[nH]ncc3c2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C16H16N4O4/c1-23-15-6-11(14(20(21)22)7-16(15)24-2)8-17-12-3-4-13-10(5-12)9-18-19-13/h3-7,9,17H,8H2,1-2H3,(H,18,19)
InChIKeyVAXHFYNHLZEWNT-UHFFFAOYSA-N
XLogP3.10
TPSA102.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 53.10
H-Bond Donors ≤ 52
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

N-(3-ethoxy-4-methoxybenzyl)-1H-indazol-6-amine
CID 784380
N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]-1H-indazol-5-amine
CID 44595810
6-bromo-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-1H-indazol-4-amine
CID 168284348
N-[(2-nitro-4-phenylmethoxyphenyl)methyl]-6-(trifluoromethyl)-1H-indazol-4-amine
CID 168274023
Cambridge id 5457537
CID 784181
3-(3,4-dimethoxyphenyl)-5-nitro-1H-indazole
CID 22479985
N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-1H-indazol-6-amine
CID 784342
Cambridge id 5569532
CID 2251020
2-[1-(4-fluoroanilino)ethenylamino]-N'-(1H-indazol-5-yl)-4,5-dimethoxybenzenecarboximidamide
CID 89377664
1-[2-(5-fluoro-1H-indazol-4-yl)ethyl]-6,7-dimethoxy-2-methyl-2H-quinazolin-4-amine
CID 175785214
2-[(E)-(1H-indazol-5-ylimino)methyl]-6-methoxy-4-nitrophenol
CID 3116012
5,6-Dimethoxy-1-phenylindazole
CID 11482206

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-1H-indazol-5-amine?
The IUPAC name of N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-1H-indazol-5-amine (CID 784047) is N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-1H-indazol-5-amine.
What is the SMILES notation for N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-1H-indazol-5-amine?
The canonical SMILES for N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-1H-indazol-5-amine is COc1cc(CNc2ccc3[nH]ncc3c2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-1H-indazol-5-amine?
The InChIKey is VAXHFYNHLZEWNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O4/c1-23-15-6-11(14(20(21)22)7-16(15)24-2)8-17-12-3-4-13-10(5-12)9-18-19-13/h3-7,9,17H,8H2,1-2H3,(H,18,19).
What are the key properties of N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-1H-indazol-5-amine?
N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-1H-indazol-5-amine has a molecular weight of 328.33 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-1H-indazol-5-amine is sourced from PubChem (CID 784047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).