4-[[2-(5-methyl-4-nitropyrazol-1-yl)acetyl]amino]butanoyl chloride

C10H13ClN4O4 — CID 19522471

IUPAC4-[[2-(5-methyl-4-nitropyrazol-1-yl)acetyl]amino]butanoyl chloride
SMILESCc1c([N+](=O)[O-])cnn1CC(=O)NCCCC(=O)Cl
InChIInChI=1S/C10H13ClN4O4/c1-7-8(15(18)19)5-13-14(7)6-10(17)12-4-2-3-9(11)16/h5H,2-4,6H2,1H3,(H,12,17)
InChIKeyIQBATQUISZYECL-UHFFFAOYSA-N
MW288.69 g/mol
LogP0.76
Rot. Bonds7

About 4-[[2-(5-methyl-4-nitropyrazol-1-yl)acetyl]amino]butanoyl chloride

4-[[2-(5-methyl-4-nitropyrazol-1-yl)acetyl]amino]butanoyl chloride (PubChem CID 19522471) has the molecular formula C10H13ClN4O4 and a molecular weight of 288.69 g/mol. Its IUPAC name is 4-[[2-(5-methyl-4-nitropyrazol-1-yl)acetyl]amino]butanoyl chloride.

Molecular Properties

Compound Name4-[[2-(5-methyl-4-nitropyrazol-1-yl)acetyl]amino]butanoyl chloride
PubChem CID19522471
Molecular FormulaC10H13ClN4O4
Molecular Weight288.69 g/mol
Exact Mass288.06
IUPAC Name4-[[2-(5-methyl-4-nitropyrazol-1-yl)acetyl]amino]butanoyl chloride
SMILESCc1c([N+](=O)[O-])cnn1CC(=O)NCCCC(=O)Cl
InChIInChI=1S/C10H13ClN4O4/c1-7-8(15(18)19)5-13-14(7)6-10(17)12-4-2-3-9(11)16/h5H,2-4,6H2,1H3,(H,12,17)
InChIKeyIQBATQUISZYECL-UHFFFAOYSA-N
XLogP0.76
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.69
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(5-methyl-4-nitropyrazol-1-yl)-N-[3-(4-methylpyrazol-1-yl)propyl]acetamide
CID 19328071
N-[2-(4-chloropyrazol-1-yl)ethyl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide
CID 19283446
N-(4-methyl-3,5-dinitrophenyl)-2-(5-methyl-4-nitropyrazol-1-yl)acetamide
CID 19522574
4-[3-(4-chloro-5-methylpyrazol-1-yl)propanoylamino]butanoyl chloride
CID 19552342
N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-2-(5-methyl-4-nitropyrazol-1-yl)acetamide
CID 19331347
4-[3-(4-iodo-5-methylpyrazol-1-yl)propanoylamino]butanoyl chloride
CID 19552038
N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide
CID 4866924
N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-2-(5-methyl-4-nitropyrazol-1-yl)acetamide
CID 19522682
N-(4-methyl-3,5-dinitrophenyl)-3-(5-methyl-4-nitropyrazol-1-yl)propanamide
CID 19568150
tert-butyl 2-(5-methyl-4-nitropyrazol-1-yl)acetate
CID 169448587
2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[3-(4-chloropyrazol-1-yl)propyl]acetamide
CID 19529471
ethyl (2R)-2-[[2-(5-methyl-4-nitropyrazol-1-yl)acetyl]amino]-3-sulfanylpropanoate
CID 19584451

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(5-methyl-4-nitropyrazol-1-yl)acetyl]amino]butanoyl chloride?
The IUPAC name of 4-[[2-(5-methyl-4-nitropyrazol-1-yl)acetyl]amino]butanoyl chloride (CID 19522471) is 4-[[2-(5-methyl-4-nitropyrazol-1-yl)acetyl]amino]butanoyl chloride.
What is the SMILES notation for 4-[[2-(5-methyl-4-nitropyrazol-1-yl)acetyl]amino]butanoyl chloride?
The canonical SMILES for 4-[[2-(5-methyl-4-nitropyrazol-1-yl)acetyl]amino]butanoyl chloride is Cc1c([N+](=O)[O-])cnn1CC(=O)NCCCC(=O)Cl.
What is the InChIKey of 4-[[2-(5-methyl-4-nitropyrazol-1-yl)acetyl]amino]butanoyl chloride?
The InChIKey is IQBATQUISZYECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN4O4/c1-7-8(15(18)19)5-13-14(7)6-10(17)12-4-2-3-9(11)16/h5H,2-4,6H2,1H3,(H,12,17).
What are the key properties of 4-[[2-(5-methyl-4-nitropyrazol-1-yl)acetyl]amino]butanoyl chloride?
4-[[2-(5-methyl-4-nitropyrazol-1-yl)acetyl]amino]butanoyl chloride has a molecular weight of 288.69 g/mol, XLogP of 0.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(5-methyl-4-nitropyrazol-1-yl)acetyl]amino]butanoyl chloride is sourced from PubChem (CID 19522471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).