N-(2-chloro-3-pyridinyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide

C13H14ClN5O3 — CID 4988265

IUPACN-(2-chloro-3-pyridinyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide
SMILESCc1cc([N+](=O)[O-])nn1CCCC(=O)Nc1cccnc1Cl
InChIInChI=1S/C13H14ClN5O3/c1-9-8-11(19(21)22)17-18(9)7-3-5-12(20)16-10-4-2-6-15-13(10)14/h2,4,6,8H,3,5,7H2,1H3,(H,16,20)
InChIKeyHBOOCFJYMUUABG-UHFFFAOYSA-N
MW323.74 g/mol
LogP2.57
Rot. Bonds6

About N-(2-chloro-3-pyridinyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide

N-(2-chloro-3-pyridinyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide (PubChem CID 4988265) has the molecular formula C13H14ClN5O3 and a molecular weight of 323.74 g/mol. Its IUPAC name is N-(2-chloro-3-pyridinyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide.

Molecular Properties

Compound NameN-(2-chloro-3-pyridinyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide
PubChem CID4988265
Molecular FormulaC13H14ClN5O3
Molecular Weight323.74 g/mol
Exact Mass323.08
IUPAC NameN-(2-chloro-3-pyridinyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide
SMILESCc1cc([N+](=O)[O-])nn1CCCC(=O)Nc1cccnc1Cl
InChIInChI=1S/C13H14ClN5O3/c1-9-8-11(19(21)22)17-18(9)7-3-5-12(20)16-10-4-2-6-15-13(10)14/h2,4,6,8H,3,5,7H2,1H3,(H,16,20)
InChIKeyHBOOCFJYMUUABG-UHFFFAOYSA-N
XLogP2.57
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.74
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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 N-(2-chloro-3-pyridinyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide?
The IUPAC name of N-(2-chloro-3-pyridinyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide (CID 4988265) is N-(2-chloro-3-pyridinyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide.
What is the SMILES notation for N-(2-chloro-3-pyridinyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide?
The canonical SMILES for N-(2-chloro-3-pyridinyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide is Cc1cc([N+](=O)[O-])nn1CCCC(=O)Nc1cccnc1Cl.
What is the InChIKey of N-(2-chloro-3-pyridinyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide?
The InChIKey is HBOOCFJYMUUABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN5O3/c1-9-8-11(19(21)22)17-18(9)7-3-5-12(20)16-10-4-2-6-15-13(10)14/h2,4,6,8H,3,5,7H2,1H3,(H,16,20).
What are the key properties of N-(2-chloro-3-pyridinyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide?
N-(2-chloro-3-pyridinyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide has a molecular weight of 323.74 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-3-pyridinyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide is sourced from PubChem (CID 4988265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).