5-methyl-N-[2-(2-nitroanilino)ethyl]-1H-indazole-3-carboxamide

C17H17N5O3 — CID 78868152

IUPAC5-methyl-N-[2-(2-nitroanilino)ethyl]-1H-indazole-3-carboxamide
SMILESCc1ccc2[nH]nc(C(=O)NCCNc3ccccc3[N+](=O)[O-])c2c1
InChIInChI=1S/C17H17N5O3/c1-11-6-7-13-12(10-11)16(21-20-13)17(23)19-9-8-18-14-4-2-3-5-15(14)22(24)25/h2-7,10,18H,8-9H2,1H3,(H,19,23)(H,20,21)
InChIKeyXBEHVYACIQGGAD-UHFFFAOYSA-N
MW339.36 g/mol
LogP2.62
Rot. Bonds6

About 5-methyl-N-[2-(2-nitroanilino)ethyl]-1H-indazole-3-carboxamide

5-methyl-N-[2-(2-nitroanilino)ethyl]-1H-indazole-3-carboxamide (PubChem CID 78868152) has the molecular formula C17H17N5O3 and a molecular weight of 339.36 g/mol. Its IUPAC name is 5-methyl-N-[2-(2-nitroanilino)ethyl]-1H-indazole-3-carboxamide.

Molecular Properties

Compound Name5-methyl-N-[2-(2-nitroanilino)ethyl]-1H-indazole-3-carboxamide
PubChem CID78868152
Molecular FormulaC17H17N5O3
Molecular Weight339.36 g/mol
Exact Mass339.13
IUPAC Name5-methyl-N-[2-(2-nitroanilino)ethyl]-1H-indazole-3-carboxamide
SMILESCc1ccc2[nH]nc(C(=O)NCCNc3ccccc3[N+](=O)[O-])c2c1
InChIInChI=1S/C17H17N5O3/c1-11-6-7-13-12(10-11)16(21-20-13)17(23)19-9-8-18-14-4-2-3-5-15(14)22(24)25/h2-7,10,18H,8-9H2,1H3,(H,19,23)(H,20,21)
InChIKeyXBEHVYACIQGGAD-UHFFFAOYSA-N
XLogP2.62
TPSA112.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-methyl-N-(2-phenylsulfanylethyl)-1H-indazole-3-carboxamide
CID 78858986
3,4-dimethyl-N-[2-(2-nitroanilino)ethyl]benzamide
CID 9278238
5-methyl-N-[2-(2-nitroanilino)ethyl]-1,2-oxazole-3-carboxamide
CID 9278708
N-[2-(furan-2-carbonylamino)ethyl]-5-methyl-1H-indazole-3-carboxamide
CID 78869375
5-methyl-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1H-indazole-3-carboxamide
CID 56722867
5-fluoro-2-methyl-N-[2-(2-nitroanilino)ethyl]benzamide
CID 36937734
5-methyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]-1H-indazole-3-carbohydrazide
CID 78869090
methyl N-[2-(2-nitroanilino)ethyl]carbamate
CID 23551562
3,5-dimethoxy-N-[2-(2-nitroanilino)ethyl]benzamide
CID 9278183
5-methyl-N-(thiophen-2-ylmethyl)-1H-indazole-3-carboxamide
CID 78859110
5-methyl-N-(2-piperidin-1-ylethyl)-1H-indazole-3-carboxamide
CID 78878733
5-methyl-N-prop-2-enyl-1H-indazole-3-carboxamide
CID 78859111

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[2-(2-nitroanilino)ethyl]-1H-indazole-3-carboxamide?
The IUPAC name of 5-methyl-N-[2-(2-nitroanilino)ethyl]-1H-indazole-3-carboxamide (CID 78868152) is 5-methyl-N-[2-(2-nitroanilino)ethyl]-1H-indazole-3-carboxamide.
What is the SMILES notation for 5-methyl-N-[2-(2-nitroanilino)ethyl]-1H-indazole-3-carboxamide?
The canonical SMILES for 5-methyl-N-[2-(2-nitroanilino)ethyl]-1H-indazole-3-carboxamide is Cc1ccc2[nH]nc(C(=O)NCCNc3ccccc3[N+](=O)[O-])c2c1.
What is the InChIKey of 5-methyl-N-[2-(2-nitroanilino)ethyl]-1H-indazole-3-carboxamide?
The InChIKey is XBEHVYACIQGGAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O3/c1-11-6-7-13-12(10-11)16(21-20-13)17(23)19-9-8-18-14-4-2-3-5-15(14)22(24)25/h2-7,10,18H,8-9H2,1H3,(H,19,23)(H,20,21).
What are the key properties of 5-methyl-N-[2-(2-nitroanilino)ethyl]-1H-indazole-3-carboxamide?
5-methyl-N-[2-(2-nitroanilino)ethyl]-1H-indazole-3-carboxamide has a molecular weight of 339.36 g/mol, XLogP of 2.62, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[2-(2-nitroanilino)ethyl]-1H-indazole-3-carboxamide is sourced from PubChem (CID 78868152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).