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

C12H14ClN5O4 — CID 757091

IUPAC4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(5-methyl-1,2-oxazol-3-yl)butanamide
SMILESCc1cc(NC(=O)CCCn2nc([N+](=O)[O-])c(Cl)c2C)no1
InChIInChI=1S/C12H14ClN5O4/c1-7-6-9(16-22-7)14-10(19)4-3-5-17-8(2)11(13)12(15-17)18(20)21/h6H,3-5H2,1-2H3,(H,14,16,19)
InChIKeyKQPRMLLLPJUDGF-UHFFFAOYSA-N
MW327.73 g/mol
LogP2.47
Rot. Bonds6

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

4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(5-methyl-1,2-oxazol-3-yl)butanamide (PubChem CID 757091) has the molecular formula C12H14ClN5O4 and a molecular weight of 327.73 g/mol. Its IUPAC name is 4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(5-methyl-1,2-oxazol-3-yl)butanamide.

Molecular Properties

Compound Name4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(5-methyl-1,2-oxazol-3-yl)butanamide
PubChem CID757091
Molecular FormulaC12H14ClN5O4
Molecular Weight327.73 g/mol
Exact Mass327.07
IUPAC Name4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(5-methyl-1,2-oxazol-3-yl)butanamide
SMILESCc1cc(NC(=O)CCCn2nc([N+](=O)[O-])c(Cl)c2C)no1
InChIInChI=1S/C12H14ClN5O4/c1-7-6-9(16-22-7)14-10(19)4-3-5-17-8(2)11(13)12(15-17)18(20)21/h6H,3-5H2,1-2H3,(H,14,16,19)
InChIKeyKQPRMLLLPJUDGF-UHFFFAOYSA-N
XLogP2.47
TPSA116.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.73
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(5-methyl-1,2-oxazol-3-yl)butanamide?
The IUPAC name of 4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(5-methyl-1,2-oxazol-3-yl)butanamide (CID 757091) is 4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(5-methyl-1,2-oxazol-3-yl)butanamide.
What is the SMILES notation for 4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(5-methyl-1,2-oxazol-3-yl)butanamide?
The canonical SMILES for 4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(5-methyl-1,2-oxazol-3-yl)butanamide is Cc1cc(NC(=O)CCCn2nc([N+](=O)[O-])c(Cl)c2C)no1.
What is the InChIKey of 4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(5-methyl-1,2-oxazol-3-yl)butanamide?
The InChIKey is KQPRMLLLPJUDGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN5O4/c1-7-6-9(16-22-7)14-10(19)4-3-5-17-8(2)11(13)12(15-17)18(20)21/h6H,3-5H2,1-2H3,(H,14,16,19).
What are the key properties of 4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(5-methyl-1,2-oxazol-3-yl)butanamide?
4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(5-methyl-1,2-oxazol-3-yl)butanamide has a molecular weight of 327.73 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(5-methyl-1,2-oxazol-3-yl)butanamide is sourced from PubChem (CID 757091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).