3-(naphthalen-2-ylmethoxy)-5-nitro-1-propylindazole

C21H19N3O3 — CID 51357867

IUPAC3-(naphthalen-2-ylmethoxy)-5-nitro-1-propylindazole
SMILESCCCn1nc(OCc2ccc3ccccc3c2)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C21H19N3O3/c1-2-11-23-20-10-9-18(24(25)26)13-19(20)21(22-23)27-14-15-7-8-16-5-3-4-6-17(16)12-15/h3-10,12-13H,2,11,14H2,1H3
InChIKeyCVLQXGDFJBICRN-UHFFFAOYSA-N
MW361.40 g/mol
LogP5.09
Rot. Bonds6

About 3-(naphthalen-2-ylmethoxy)-5-nitro-1-propylindazole

3-(naphthalen-2-ylmethoxy)-5-nitro-1-propylindazole (PubChem CID 51357867) has the molecular formula C21H19N3O3 and a molecular weight of 361.40 g/mol. Its IUPAC name is 3-(naphthalen-2-ylmethoxy)-5-nitro-1-propylindazole.

Molecular Properties

Compound Name3-(naphthalen-2-ylmethoxy)-5-nitro-1-propylindazole
PubChem CID51357867
Molecular FormulaC21H19N3O3
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC Name3-(naphthalen-2-ylmethoxy)-5-nitro-1-propylindazole
SMILESCCCn1nc(OCc2ccc3ccccc3c2)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C21H19N3O3/c1-2-11-23-20-10-9-18(24(25)26)13-19(20)21(22-23)27-14-15-7-8-16-5-3-4-6-17(16)12-15/h3-10,12-13H,2,11,14H2,1H3
InChIKeyCVLQXGDFJBICRN-UHFFFAOYSA-N
XLogP5.09
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.40
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-Benzyl-3-benzyloxy-5-nitro-indazole
CID 386338
1-Benzyl-3-(naphthalen-2-ylmethoxy)-5-nitroindazole
CID 51357044
5-Nitro-3-pentoxy-1-pentylindazole
CID 51357316
1-Methyl-3-(naphthalen-1-ylmethoxy)-5-nitroindazole
CID 51357318
4-[2-[3-(Naphthalen-2-ylmethoxy)-5-nitroindazol-1-yl]ethyl]morpholine
CID 51357319
3-(Naphthalen-1-ylmethoxy)-5-nitro-1-(2-pyrrolidin-1-ylethyl)indazole
CID 51357595
3-(Naphthalen-2-ylmethoxy)-1-(2-piperidin-1-ylethyl)indazol-5-amine
CID 51357599
3-[(4-Methoxyphenyl)methoxy]-5-nitro-1-pentylindazole
CID 51357600
3-(Naphthalen-2-ylmethoxy)-1-(2-piperidin-1-ylethyl)indazole
CID 76317913
3-(Naphthalen-1-ylmethoxy)-1-(2-piperidin-1-ylethyl)indazole
CID 76321623
3-(Naphthalen-2-ylmethoxy)-5-nitro-1-(2-piperidin-1-ylethyl)indazole
CID 76328792
3-(naphthalen-1-ylmethoxy)-5-nitro-1H-indazole
CID 141700628

Frequently Asked Questions

What is the IUPAC name of 3-(naphthalen-2-ylmethoxy)-5-nitro-1-propylindazole?
The IUPAC name of 3-(naphthalen-2-ylmethoxy)-5-nitro-1-propylindazole (CID 51357867) is 3-(naphthalen-2-ylmethoxy)-5-nitro-1-propylindazole.
What is the SMILES notation for 3-(naphthalen-2-ylmethoxy)-5-nitro-1-propylindazole?
The canonical SMILES for 3-(naphthalen-2-ylmethoxy)-5-nitro-1-propylindazole is CCCn1nc(OCc2ccc3ccccc3c2)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 3-(naphthalen-2-ylmethoxy)-5-nitro-1-propylindazole?
The InChIKey is CVLQXGDFJBICRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3/c1-2-11-23-20-10-9-18(24(25)26)13-19(20)21(22-23)27-14-15-7-8-16-5-3-4-6-17(16)12-15/h3-10,12-13H,2,11,14H2,1H3.
What are the key properties of 3-(naphthalen-2-ylmethoxy)-5-nitro-1-propylindazole?
3-(naphthalen-2-ylmethoxy)-5-nitro-1-propylindazole has a molecular weight of 361.40 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(naphthalen-2-ylmethoxy)-5-nitro-1-propylindazole is sourced from PubChem (CID 51357867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).