3-[1-(6-methyl-2-pyridinyl)indazol-6-yl]-5-nitro-1H-pyridin-4-one

C18H13N5O3 — CID 118663819

IUPAC3-[1-(6-methyl-2-pyridinyl)indazol-6-yl]-5-nitro-1H-pyridin-4-one
SMILESCc1cccc(-n2ncc3ccc(-c4c[nH]cc([N+](=O)[O-])c4=O)cc32)n1
InChIInChI=1S/C18H13N5O3/c1-11-3-2-4-17(21-11)22-15-7-12(5-6-13(15)8-20-22)14-9-19-10-16(18(14)24)23(25)26/h2-10H,1H3,(H,19,24)
InChIKeyUOZJTXMBYUVVSI-UHFFFAOYSA-N
MW347.33 g/mol
LogP2.99
Rot. Bonds3

About 3-[1-(6-methyl-2-pyridinyl)indazol-6-yl]-5-nitro-1H-pyridin-4-one

3-[1-(6-methyl-2-pyridinyl)indazol-6-yl]-5-nitro-1H-pyridin-4-one (PubChem CID 118663819) has the molecular formula C18H13N5O3 and a molecular weight of 347.33 g/mol. Its IUPAC name is 3-[1-(6-methyl-2-pyridinyl)indazol-6-yl]-5-nitro-1H-pyridin-4-one.

Molecular Properties

Compound Name3-[1-(6-methyl-2-pyridinyl)indazol-6-yl]-5-nitro-1H-pyridin-4-one
PubChem CID118663819
Molecular FormulaC18H13N5O3
Molecular Weight347.33 g/mol
Exact Mass347.10
IUPAC Name3-[1-(6-methyl-2-pyridinyl)indazol-6-yl]-5-nitro-1H-pyridin-4-one
SMILESCc1cccc(-n2ncc3ccc(-c4c[nH]cc([N+](=O)[O-])c4=O)cc32)n1
InChIInChI=1S/C18H13N5O3/c1-11-3-2-4-17(21-11)22-15-7-12(5-6-13(15)8-20-22)14-9-19-10-16(18(14)24)23(25)26/h2-10H,1H3,(H,19,24)
InChIKeyUOZJTXMBYUVVSI-UHFFFAOYSA-N
XLogP2.99
TPSA106.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 52.99
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 3-[1-(6-methyl-2-pyridinyl)indazol-6-yl]-5-nitro-1H-pyridin-4-one?
The IUPAC name of 3-[1-(6-methyl-2-pyridinyl)indazol-6-yl]-5-nitro-1H-pyridin-4-one (CID 118663819) is 3-[1-(6-methyl-2-pyridinyl)indazol-6-yl]-5-nitro-1H-pyridin-4-one.
What is the SMILES notation for 3-[1-(6-methyl-2-pyridinyl)indazol-6-yl]-5-nitro-1H-pyridin-4-one?
The canonical SMILES for 3-[1-(6-methyl-2-pyridinyl)indazol-6-yl]-5-nitro-1H-pyridin-4-one is Cc1cccc(-n2ncc3ccc(-c4c[nH]cc([N+](=O)[O-])c4=O)cc32)n1.
What is the InChIKey of 3-[1-(6-methyl-2-pyridinyl)indazol-6-yl]-5-nitro-1H-pyridin-4-one?
The InChIKey is UOZJTXMBYUVVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5O3/c1-11-3-2-4-17(21-11)22-15-7-12(5-6-13(15)8-20-22)14-9-19-10-16(18(14)24)23(25)26/h2-10H,1H3,(H,19,24).
What are the key properties of 3-[1-(6-methyl-2-pyridinyl)indazol-6-yl]-5-nitro-1H-pyridin-4-one?
3-[1-(6-methyl-2-pyridinyl)indazol-6-yl]-5-nitro-1H-pyridin-4-one has a molecular weight of 347.33 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(6-methyl-2-pyridinyl)indazol-6-yl]-5-nitro-1H-pyridin-4-one is sourced from PubChem (CID 118663819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).