4-(4-chloro-3-methyl-5-nitropyrazol-1-yl)butanoic acid

C8H10ClN3O4 — CID 25220762

IUPAC4-(4-chloro-3-methyl-5-nitropyrazol-1-yl)butanoic acid
SMILESCc1nn(CCCC(=O)O)c([N+](=O)[O-])c1Cl
InChIInChI=1S/C8H10ClN3O4/c1-5-7(9)8(12(15)16)11(10-5)4-2-3-6(13)14/h2-4H2,1H3,(H,13,14)
InChIKeyXDVITRSDRWVJJT-UHFFFAOYSA-N
MW247.64 g/mol
LogP1.62
Rot. Bonds5

About 4-(4-chloro-3-methyl-5-nitropyrazol-1-yl)butanoic acid

4-(4-chloro-3-methyl-5-nitropyrazol-1-yl)butanoic acid (PubChem CID 25220762) has the molecular formula C8H10ClN3O4 and a molecular weight of 247.64 g/mol. Its IUPAC name is 4-(4-chloro-3-methyl-5-nitropyrazol-1-yl)butanoic acid.

Molecular Properties

Compound Name4-(4-chloro-3-methyl-5-nitropyrazol-1-yl)butanoic acid
PubChem CID25220762
Molecular FormulaC8H10ClN3O4
Molecular Weight247.64 g/mol
Exact Mass247.04
IUPAC Name4-(4-chloro-3-methyl-5-nitropyrazol-1-yl)butanoic acid
SMILESCc1nn(CCCC(=O)O)c([N+](=O)[O-])c1Cl
InChIInChI=1S/C8H10ClN3O4/c1-5-7(9)8(12(15)16)11(10-5)4-2-3-6(13)14/h2-4H2,1H3,(H,13,14)
InChIKeyXDVITRSDRWVJJT-UHFFFAOYSA-N
XLogP1.62
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.64
LogP ≤ 51.62
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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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3-methyl-5-nitropyrazol-1-yl)butanoic acid?
The IUPAC name of 4-(4-chloro-3-methyl-5-nitropyrazol-1-yl)butanoic acid (CID 25220762) is 4-(4-chloro-3-methyl-5-nitropyrazol-1-yl)butanoic acid.
What is the SMILES notation for 4-(4-chloro-3-methyl-5-nitropyrazol-1-yl)butanoic acid?
The canonical SMILES for 4-(4-chloro-3-methyl-5-nitropyrazol-1-yl)butanoic acid is Cc1nn(CCCC(=O)O)c([N+](=O)[O-])c1Cl.
What is the InChIKey of 4-(4-chloro-3-methyl-5-nitropyrazol-1-yl)butanoic acid?
The InChIKey is XDVITRSDRWVJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClN3O4/c1-5-7(9)8(12(15)16)11(10-5)4-2-3-6(13)14/h2-4H2,1H3,(H,13,14).
What are the key properties of 4-(4-chloro-3-methyl-5-nitropyrazol-1-yl)butanoic acid?
4-(4-chloro-3-methyl-5-nitropyrazol-1-yl)butanoic acid has a molecular weight of 247.64 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3-methyl-5-nitropyrazol-1-yl)butanoic acid is sourced from PubChem (CID 25220762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).