4-[[2-methyl-3-(4-nitropyrazol-1-yl)propanoyl]amino]butanoyl chloride

C11H15ClN4O4 — CID 19562474

IUPAC4-[[2-methyl-3-(4-nitropyrazol-1-yl)propanoyl]amino]butanoyl chloride
SMILESCC(Cn1cc([N+](=O)[O-])cn1)C(=O)NCCCC(=O)Cl
InChIInChI=1S/C11H15ClN4O4/c1-8(11(18)13-4-2-3-10(12)17)6-15-7-9(5-14-15)16(19)20/h5,7-8H,2-4,6H2,1H3,(H,13,18)
InChIKeyNMNFAVWHUAWBLN-UHFFFAOYSA-N
MW302.72 g/mol
LogP1.09
Rot. Bonds8

About 4-[[2-methyl-3-(4-nitropyrazol-1-yl)propanoyl]amino]butanoyl chloride

4-[[2-methyl-3-(4-nitropyrazol-1-yl)propanoyl]amino]butanoyl chloride (PubChem CID 19562474) has the molecular formula C11H15ClN4O4 and a molecular weight of 302.72 g/mol. Its IUPAC name is 4-[[2-methyl-3-(4-nitropyrazol-1-yl)propanoyl]amino]butanoyl chloride.

Molecular Properties

Compound Name4-[[2-methyl-3-(4-nitropyrazol-1-yl)propanoyl]amino]butanoyl chloride
PubChem CID19562474
Molecular FormulaC11H15ClN4O4
Molecular Weight302.72 g/mol
Exact Mass302.08
IUPAC Name4-[[2-methyl-3-(4-nitropyrazol-1-yl)propanoyl]amino]butanoyl chloride
SMILESCC(Cn1cc([N+](=O)[O-])cn1)C(=O)NCCCC(=O)Cl
InChIInChI=1S/C11H15ClN4O4/c1-8(11(18)13-4-2-3-10(12)17)6-15-7-9(5-14-15)16(19)20/h5,7-8H,2-4,6H2,1H3,(H,13,18)
InChIKeyNMNFAVWHUAWBLN-UHFFFAOYSA-N
XLogP1.09
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.72
LogP ≤ 51.09
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-methyl-3-(4-nitropyrazol-1-yl)-N-(3-propan-2-yloxypropyl)propanamide
CID 19564176
2-methyl-3-(4-nitropyrazol-1-yl)-N-(3-pyrazol-1-ylpropyl)propanamide
CID 19564188
2-methyl-N-(4-nitrophenyl)-3-(4-nitropyrazol-1-yl)propanamide
CID 19562392
N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-(4-nitropyrazol-1-yl)propanamide
CID 19562440
N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2-methyl-3-(4-nitropyrazol-1-yl)propanamide
CID 19562469
N-(2-hydroxy-4-nitrophenyl)-2-methyl-3-(4-nitropyrazol-1-yl)propanamide
CID 19564203
N-(4-chloro-2-nitrophenyl)-2-methyl-3-(4-nitropyrazol-1-yl)propanamide
CID 19562450
N-[1-(1-adamantyl)propyl]-2-methyl-3-(4-nitropyrazol-1-yl)propanamide
CID 19562491
N-[(3,4-diethoxyphenyl)methyl]-2-methyl-3-(4-nitropyrazol-1-yl)propanamide
CID 19562533
ethyl (E)-3-[[2-methyl-3-(4-nitropyrazol-1-yl)propanoyl]amino]but-2-enoate
CID 19564127
N,1-dimethyl-4-[[2-methyl-3-(4-nitropyrazol-1-yl)propanoyl]amino]pyrazole-3-carboxamide
CID 19564157
N-butyl-2-(4-nitropyrazol-1-yl)acetamide
CID 4599533

Frequently Asked Questions

What is the IUPAC name of 4-[[2-methyl-3-(4-nitropyrazol-1-yl)propanoyl]amino]butanoyl chloride?
The IUPAC name of 4-[[2-methyl-3-(4-nitropyrazol-1-yl)propanoyl]amino]butanoyl chloride (CID 19562474) is 4-[[2-methyl-3-(4-nitropyrazol-1-yl)propanoyl]amino]butanoyl chloride.
What is the SMILES notation for 4-[[2-methyl-3-(4-nitropyrazol-1-yl)propanoyl]amino]butanoyl chloride?
The canonical SMILES for 4-[[2-methyl-3-(4-nitropyrazol-1-yl)propanoyl]amino]butanoyl chloride is CC(Cn1cc([N+](=O)[O-])cn1)C(=O)NCCCC(=O)Cl.
What is the InChIKey of 4-[[2-methyl-3-(4-nitropyrazol-1-yl)propanoyl]amino]butanoyl chloride?
The InChIKey is NMNFAVWHUAWBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN4O4/c1-8(11(18)13-4-2-3-10(12)17)6-15-7-9(5-14-15)16(19)20/h5,7-8H,2-4,6H2,1H3,(H,13,18).
What are the key properties of 4-[[2-methyl-3-(4-nitropyrazol-1-yl)propanoyl]amino]butanoyl chloride?
4-[[2-methyl-3-(4-nitropyrazol-1-yl)propanoyl]amino]butanoyl chloride has a molecular weight of 302.72 g/mol, XLogP of 1.09, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-methyl-3-(4-nitropyrazol-1-yl)propanoyl]amino]butanoyl chloride is sourced from PubChem (CID 19562474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).