2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-pyridin-3-ylacetamide

C12H13N5O3 — CID 1257381

IUPAC2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-pyridin-3-ylacetamide
SMILESCc1nn(CC(=O)Nc2cccnc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C12H13N5O3/c1-8-12(17(19)20)9(2)16(15-8)7-11(18)14-10-4-3-5-13-6-10/h3-6H,7H2,1-2H3,(H,14,18)
InChIKeyXWOHQUKPOZORRI-UHFFFAOYSA-N
MW275.27 g/mol
LogP1.44
Rot. Bonds4

About 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-pyridin-3-ylacetamide

2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-pyridin-3-ylacetamide (PubChem CID 1257381) has the molecular formula C12H13N5O3 and a molecular weight of 275.27 g/mol. Its IUPAC name is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-pyridin-3-ylacetamide.

Molecular Properties

Compound Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-pyridin-3-ylacetamide
PubChem CID1257381
Molecular FormulaC12H13N5O3
Molecular Weight275.27 g/mol
Exact Mass275.10
IUPAC Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-pyridin-3-ylacetamide
SMILESCc1nn(CC(=O)Nc2cccnc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C12H13N5O3/c1-8-12(17(19)20)9(2)16(15-8)7-11(18)14-10-4-3-5-13-6-10/h3-6H,7H2,1-2H3,(H,14,18)
InChIKeyXWOHQUKPOZORRI-UHFFFAOYSA-N
XLogP1.44
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 51.44
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 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-pyridin-3-ylacetamide?
The IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-pyridin-3-ylacetamide (CID 1257381) is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-pyridin-3-ylacetamide.
What is the SMILES notation for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-pyridin-3-ylacetamide?
The canonical SMILES for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-pyridin-3-ylacetamide is Cc1nn(CC(=O)Nc2cccnc2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-pyridin-3-ylacetamide?
The InChIKey is XWOHQUKPOZORRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O3/c1-8-12(17(19)20)9(2)16(15-8)7-11(18)14-10-4-3-5-13-6-10/h3-6H,7H2,1-2H3,(H,14,18).
What are the key properties of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-pyridin-3-ylacetamide?
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-pyridin-3-ylacetamide has a molecular weight of 275.27 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-pyridin-3-ylacetamide is sourced from PubChem (CID 1257381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).