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

C10H15ClN4O3 — CID 3099435

IUPACN-butan-2-yl-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide
SMILESCCC(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)
InChIKeySCCUEPRBWOCUOG-UHFFFAOYSA-N
MW274.71 g/mol
LogP1.67
Rot. Bonds5

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

N-butan-2-yl-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide (PubChem CID 3099435) has the molecular formula C10H15ClN4O3 and a molecular weight of 274.71 g/mol. Its IUPAC name is N-butan-2-yl-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-butan-2-yl-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide
PubChem CID3099435
Molecular FormulaC10H15ClN4O3
Molecular Weight274.71 g/mol
Exact Mass274.08
IUPAC NameN-butan-2-yl-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide
SMILESCCC(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)
InChIKeySCCUEPRBWOCUOG-UHFFFAOYSA-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

2-(4-Chloro-5-methyl-3-nitro-pyrazol-1-yl)-N-(3-morpholin-4-yl-propyl)-acetamide
CID 3099436
4-(4-chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)-N-cyclohexylbutanamide
CID 757094
2-(4-Chloro-5-methyl-3-nitropyrazol-1-yl)-1-(2-ethylpiperidin-1-yl)ethanone
CID 2842286
2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 2861416
2-(4-chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)-N-(2-methylpropyl)acetamide
CID 702237
N-butyl-2-(5-methyl-3,4-dinitro-1H-pyrazol-1-yl)acetamide
CID 3104807
4-chloro-3-nitro-5-methyl-1-[2-oxo-2-(1-pyrrolidinyl)ethyl]-1H-pyrazole
CID 749630
2-(4-chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)-N-[3-(diethylamino)propyl]acetamide
CID 3106236
2-(4-Chloro-5-methyl-3-nitro-pyrazol-1-yl)-N-cyclohexyl-acetamide
CID 824587
2-(5-Methyl-3,4-dinitro-pyrazol-1-yl)-N-propyl-acetamide
CID 3104806
2-(4-Bromo-5-methyl-3-nitro-1H-pyrazol-1-YL)-N-isopropylacetamide
CID 749069
1-({4-chloro-3-nitro-5-methyl-1H-pyrazol-1-yl}acetyl)azepane
CID 813434

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-butan-2-yl-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide (CID 3099435) is N-butan-2-yl-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-butan-2-yl-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-butan-2-yl-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide is CCC(C)NC(=O)Cn1nc([N+](=O)[O-])c(Cl)c1C.
What is the InChIKey of N-butan-2-yl-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide?
The InChIKey is SCCUEPRBWOCUOG-UHFFFAOYSA-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).
What are the key properties of N-butan-2-yl-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide?
N-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-butan-2-yl-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 3099435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).