4-(5-nitro-2H-indazol-3-yl)but-3-ynamide

C11H8N4O3 — CID 170473867

IUPAC4-(5-nitro-2H-indazol-3-yl)but-3-ynamide
SMILESNC(=O)CC#Cc1[nH]nc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C11H8N4O3/c12-11(16)3-1-2-9-8-6-7(15(17)18)4-5-10(8)14-13-9/h4-6H,3H2,(H2,12,16)(H,13,14)
InChIKeyYTWLMJGTZMDCDR-UHFFFAOYSA-N
MW244.21 g/mol
LogP0.70
Rot. Bonds2

About 4-(5-nitro-2H-indazol-3-yl)but-3-ynamide

4-(5-nitro-2H-indazol-3-yl)but-3-ynamide (PubChem CID 170473867) has the molecular formula C11H8N4O3 and a molecular weight of 244.21 g/mol. Its IUPAC name is 4-(5-nitro-2H-indazol-3-yl)but-3-ynamide.

Molecular Properties

Compound Name4-(5-nitro-2H-indazol-3-yl)but-3-ynamide
PubChem CID170473867
Molecular FormulaC11H8N4O3
Molecular Weight244.21 g/mol
Exact Mass244.06
IUPAC Name4-(5-nitro-2H-indazol-3-yl)but-3-ynamide
SMILESNC(=O)CC#Cc1[nH]nc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C11H8N4O3/c12-11(16)3-1-2-9-8-6-7(15(17)18)4-5-10(8)14-13-9/h4-6H,3H2,(H2,12,16)(H,13,14)
InChIKeyYTWLMJGTZMDCDR-UHFFFAOYSA-N
XLogP0.70
TPSA114.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.21
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2H-indazol-3-yl)but-3-ynamide
CID 170473184
4-(2-methyl-5-nitrophenyl)but-3-ynamide
CID 170473498
4-(2-fluoro-5-nitrophenyl)but-3-ynamide
CID 170473463
2-(4-amino-4-oxobut-1-ynyl)-5-nitrobenzoic acid
CID 170473941
2-(4-amino-4-oxobut-1-ynyl)-4-nitrobenzoic acid
CID 170473940
4-(3-nitrophenyl)but-3-ynamide
CID 170473123
1-(5-nitro-2H-indazol-3-yl)-4-sulfanylbutane-1,2-diol
CID 171874935
9H-fluoren-9-ylmethyl N-[4-(6-nitro-2H-indazol-3-yl)but-3-ynyl]carbamate
CID 170461887
4-(4-amino-3-nitrophenyl)but-3-ynamide
CID 170473416
3-bromo-2H-indazol-5-amine;3-bromo-5-nitro-2H-indazole
CID 159473762
methyl 3-(5-nitro-2H-indazol-3-yl)prop-2-enoate
CID 169479593
3-(5-nitro-2H-indazol-3-yl)prop-2-ene-1-thiol
CID 169455971

Frequently Asked Questions

What is the IUPAC name of 4-(5-nitro-2H-indazol-3-yl)but-3-ynamide?
The IUPAC name of 4-(5-nitro-2H-indazol-3-yl)but-3-ynamide (CID 170473867) is 4-(5-nitro-2H-indazol-3-yl)but-3-ynamide.
What is the SMILES notation for 4-(5-nitro-2H-indazol-3-yl)but-3-ynamide?
The canonical SMILES for 4-(5-nitro-2H-indazol-3-yl)but-3-ynamide is NC(=O)CC#Cc1[nH]nc2ccc([N+](=O)[O-])cc12.
What is the InChIKey of 4-(5-nitro-2H-indazol-3-yl)but-3-ynamide?
The InChIKey is YTWLMJGTZMDCDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4O3/c12-11(16)3-1-2-9-8-6-7(15(17)18)4-5-10(8)14-13-9/h4-6H,3H2,(H2,12,16)(H,13,14).
What are the key properties of 4-(5-nitro-2H-indazol-3-yl)but-3-ynamide?
4-(5-nitro-2H-indazol-3-yl)but-3-ynamide has a molecular weight of 244.21 g/mol, XLogP of 0.70, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-nitro-2H-indazol-3-yl)but-3-ynamide is sourced from PubChem (CID 170473867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).