2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide

C18H16N6O6 — CID 2860587

IUPAC2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide
SMILESCc1nn(CC(=O)Nc2cc(Oc3cccnc3)cc([N+](=O)[O-])c2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C18H16N6O6/c1-11-18(24(28)29)12(2)22(21-11)10-17(25)20-13-6-14(23(26)27)8-16(7-13)30-15-4-3-5-19-9-15/h3-9H,10H2,1-2H3,(H,20,25)
InChIKeyPPOQNSIRXJPKPW-UHFFFAOYSA-N
MW412.36 g/mol
LogP3.14
Rot. Bonds7

About 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide

2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide (PubChem CID 2860587) has the molecular formula C18H16N6O6 and a molecular weight of 412.36 g/mol. Its IUPAC name is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide.

Molecular Properties

Compound Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide
PubChem CID2860587
Molecular FormulaC18H16N6O6
Molecular Weight412.36 g/mol
Exact Mass412.11
IUPAC Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide
SMILESCc1nn(CC(=O)Nc2cc(Oc3cccnc3)cc([N+](=O)[O-])c2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C18H16N6O6/c1-11-18(24(28)29)12(2)22(21-11)10-17(25)20-13-6-14(23(26)27)8-16(7-13)30-15-4-3-5-19-9-15/h3-9H,10H2,1-2H3,(H,20,25)
InChIKeyPPOQNSIRXJPKPW-UHFFFAOYSA-N
XLogP3.14
TPSA155.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.36
LogP ≤ 53.14
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 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide?
The IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide (CID 2860587) is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide.
What is the SMILES notation for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide?
The canonical SMILES for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide is Cc1nn(CC(=O)Nc2cc(Oc3cccnc3)cc([N+](=O)[O-])c2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide?
The InChIKey is PPOQNSIRXJPKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O6/c1-11-18(24(28)29)12(2)22(21-11)10-17(25)20-13-6-14(23(26)27)8-16(7-13)30-15-4-3-5-19-9-15/h3-9H,10H2,1-2H3,(H,20,25).
What are the key properties of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide?
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide has a molecular weight of 412.36 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide is sourced from PubChem (CID 2860587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).