1-methyl-4-nitro-N-(3-nitro-5-pyridin-3-yloxyphenyl)pyrazole-3-carboxamide

C16H12N6O6 — CID 3115024

IUPAC1-methyl-4-nitro-N-(3-nitro-5-pyridin-3-yloxyphenyl)pyrazole-3-carboxamide
SMILESCn1cc([N+](=O)[O-])c(C(=O)Nc2cc(Oc3cccnc3)cc([N+](=O)[O-])c2)n1
InChIInChI=1S/C16H12N6O6/c1-20-9-14(22(26)27)15(19-20)16(23)18-10-5-11(21(24)25)7-13(6-10)28-12-3-2-4-17-8-12/h2-9H,1H3,(H,18,23)
InChIKeyJAHPIBOZBLLANL-UHFFFAOYSA-N
MW384.31 g/mol
LogP2.68
Rot. Bonds6

About 1-methyl-4-nitro-N-(3-nitro-5-pyridin-3-yloxyphenyl)pyrazole-3-carboxamide

1-methyl-4-nitro-N-(3-nitro-5-pyridin-3-yloxyphenyl)pyrazole-3-carboxamide (PubChem CID 3115024) has the molecular formula C16H12N6O6 and a molecular weight of 384.31 g/mol. Its IUPAC name is 1-methyl-4-nitro-N-(3-nitro-5-pyridin-3-yloxyphenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-methyl-4-nitro-N-(3-nitro-5-pyridin-3-yloxyphenyl)pyrazole-3-carboxamide
PubChem CID3115024
Molecular FormulaC16H12N6O6
Molecular Weight384.31 g/mol
Exact Mass384.08
IUPAC Name1-methyl-4-nitro-N-(3-nitro-5-pyridin-3-yloxyphenyl)pyrazole-3-carboxamide
SMILESCn1cc([N+](=O)[O-])c(C(=O)Nc2cc(Oc3cccnc3)cc([N+](=O)[O-])c2)n1
InChIInChI=1S/C16H12N6O6/c1-20-9-14(22(26)27)15(19-20)16(23)18-10-5-11(21(24)25)7-13(6-10)28-12-3-2-4-17-8-12/h2-9H,1H3,(H,18,23)
InChIKeyJAHPIBOZBLLANL-UHFFFAOYSA-N
XLogP2.68
TPSA155.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.31
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 1-methyl-4-nitro-N-(3-nitro-5-pyridin-3-yloxyphenyl)pyrazole-3-carboxamide?
The IUPAC name of 1-methyl-4-nitro-N-(3-nitro-5-pyridin-3-yloxyphenyl)pyrazole-3-carboxamide (CID 3115024) is 1-methyl-4-nitro-N-(3-nitro-5-pyridin-3-yloxyphenyl)pyrazole-3-carboxamide.
What is the SMILES notation for 1-methyl-4-nitro-N-(3-nitro-5-pyridin-3-yloxyphenyl)pyrazole-3-carboxamide?
The canonical SMILES for 1-methyl-4-nitro-N-(3-nitro-5-pyridin-3-yloxyphenyl)pyrazole-3-carboxamide is Cn1cc([N+](=O)[O-])c(C(=O)Nc2cc(Oc3cccnc3)cc([N+](=O)[O-])c2)n1.
What is the InChIKey of 1-methyl-4-nitro-N-(3-nitro-5-pyridin-3-yloxyphenyl)pyrazole-3-carboxamide?
The InChIKey is JAHPIBOZBLLANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N6O6/c1-20-9-14(22(26)27)15(19-20)16(23)18-10-5-11(21(24)25)7-13(6-10)28-12-3-2-4-17-8-12/h2-9H,1H3,(H,18,23).
What are the key properties of 1-methyl-4-nitro-N-(3-nitro-5-pyridin-3-yloxyphenyl)pyrazole-3-carboxamide?
1-methyl-4-nitro-N-(3-nitro-5-pyridin-3-yloxyphenyl)pyrazole-3-carboxamide has a molecular weight of 384.31 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-nitro-N-(3-nitro-5-pyridin-3-yloxyphenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 3115024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).