N-[(2S)-butan-2-yl]-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide

C10H15ClN4O3 — CID 749073

IUPACN-[(2S)-butan-2-yl]-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide
SMILESCC[C@H](C)NC(=O)Cn1nc([N+](=O)[O-])c(Cl)c1C
InChIInChI=1S/C10H15ClN4O3/c1-4-6(2)12-8(16)5-14-7(3)9(11)10(13-14)15(17)18/h6H,4-5H2,1-3H3,(H,12,16)/t6-/m0/s1
InChIKeySCCUEPRBWOCUOG-LURJTMIESA-N
MW274.71 g/mol
LogP1.67
Rot. Bonds5

About N-[(2S)-butan-2-yl]-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide

N-[(2S)-butan-2-yl]-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide (PubChem CID 749073) has the molecular formula C10H15ClN4O3 and a molecular weight of 274.71 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide
PubChem CID749073
Molecular FormulaC10H15ClN4O3
Molecular Weight274.71 g/mol
Exact Mass274.08
IUPAC NameN-[(2S)-butan-2-yl]-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide
SMILESCC[C@H](C)NC(=O)Cn1nc([N+](=O)[O-])c(Cl)c1C
InChIInChI=1S/C10H15ClN4O3/c1-4-6(2)12-8(16)5-14-7(3)9(11)10(13-14)15(17)18/h6H,4-5H2,1-3H3,(H,12,16)/t6-/m0/s1
InChIKeySCCUEPRBWOCUOG-LURJTMIESA-N
XLogP1.67
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.71
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

N-butan-2-yl-2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetamide
CID 19525213
2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 749103
N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide
CID 98220682
N-[1-(dipentylamino)propan-2-yl]-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide
CID 19529940
ethyl (E)-3-[[2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]but-2-enoate
CID 19529470
2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[(1-ethylpyrazol-3-yl)methyl]acetamide
CID 19529447
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide
CID 19529503
2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(2-phenylsulfanylphenyl)acetamide
CID 19529284
2-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]-N-butan-2-ylacetamide
CID 43647498
N-butan-2-yl-2-(4-nitroimidazol-1-yl)acetamide
CID 3103705
2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[2-(4-chlorophenyl)sulfanylphenyl]acetamide
CID 19529280
2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[3-(4-chloropyrazol-1-yl)propyl]acetamide
CID 19529471

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-[(2S)-butan-2-yl]-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide (CID 749073) is N-[(2S)-butan-2-yl]-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide is CC[C@H](C)NC(=O)Cn1nc([N+](=O)[O-])c(Cl)c1C.
What is the InChIKey of N-[(2S)-butan-2-yl]-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide?
The InChIKey is SCCUEPRBWOCUOG-LURJTMIESA-N. The full InChI is InChI=1S/C10H15ClN4O3/c1-4-6(2)12-8(16)5-14-7(3)9(11)10(13-14)15(17)18/h6H,4-5H2,1-3H3,(H,12,16)/t6-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide?
N-[(2S)-butan-2-yl]-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide has a molecular weight of 274.71 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 749073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).