3-(4-chloro-3-nitropyrazol-1-yl)-2-methylbutanoic acid

C8H10ClN3O4 — CID 79391273

IUPAC3-(4-chloro-3-nitropyrazol-1-yl)-2-methylbutanoic acid
SMILESCC(C(=O)O)C(C)n1cc(Cl)c([N+](=O)[O-])n1
InChIInChI=1S/C8H10ClN3O4/c1-4(8(13)14)5(2)11-3-6(9)7(10-11)12(15)16/h3-5H,1-2H3,(H,13,14)
InChIKeyCOUVLLVTRQDMMR-UHFFFAOYSA-N
MW247.64 g/mol
LogP1.73
Rot. Bonds4

About 3-(4-chloro-3-nitropyrazol-1-yl)-2-methylbutanoic acid

3-(4-chloro-3-nitropyrazol-1-yl)-2-methylbutanoic acid (PubChem CID 79391273) has the molecular formula C8H10ClN3O4 and a molecular weight of 247.64 g/mol. Its IUPAC name is 3-(4-chloro-3-nitropyrazol-1-yl)-2-methylbutanoic acid.

Molecular Properties

Compound Name3-(4-chloro-3-nitropyrazol-1-yl)-2-methylbutanoic acid
PubChem CID79391273
Molecular FormulaC8H10ClN3O4
Molecular Weight247.64 g/mol
Exact Mass247.04
IUPAC Name3-(4-chloro-3-nitropyrazol-1-yl)-2-methylbutanoic acid
SMILESCC(C(=O)O)C(C)n1cc(Cl)c([N+](=O)[O-])n1
InChIInChI=1S/C8H10ClN3O4/c1-4(8(13)14)5(2)11-3-6(9)7(10-11)12(15)16/h3-5H,1-2H3,(H,13,14)
InChIKeyCOUVLLVTRQDMMR-UHFFFAOYSA-N
XLogP1.73
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.64
LogP ≤ 51.73
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

methyl (2S)-2-(4-chloro-3-nitropyrazol-1-yl)propanoate
CID 107427719
methyl (2R)-2-(4-chloro-3-nitropyrazol-1-yl)-4-methylpentanoate
CID 114282511
1-(4-chloro-3-nitropyrazol-1-yl)propan-2-one
CID 19620827
4-(4-chloro-3-nitropyrazol-1-yl)-3-hydroxybutanoic acid
CID 82776010
4-chloro-1-(2-ethylbutyl)-3-nitropyrazole
CID 82930504
4-[(4-chloro-3-nitropyrazol-1-yl)methyl]benzoic acid
CID 840117
(2R)-2-(4-nitropyrazol-1-yl)butanoic acid
CID 7017284
(2S)-2-(3-nitropyrazol-1-yl)propanoic acid
CID 107427687
2-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-propan-2-ylprop-2-en-1-amine
CID 103072475
(2S)-2-(4-chloropyrazol-1-yl)propanoic acid
CID 7026118
1-(4-chloro-3-nitropyrazol-1-yl)-2-methylbutan-2-ol
CID 114495889
N-ethyl-2-(4-nitropyrazol-1-yl)propanamide
CID 19534268

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-nitropyrazol-1-yl)-2-methylbutanoic acid?
The IUPAC name of 3-(4-chloro-3-nitropyrazol-1-yl)-2-methylbutanoic acid (CID 79391273) is 3-(4-chloro-3-nitropyrazol-1-yl)-2-methylbutanoic acid.
What is the SMILES notation for 3-(4-chloro-3-nitropyrazol-1-yl)-2-methylbutanoic acid?
The canonical SMILES for 3-(4-chloro-3-nitropyrazol-1-yl)-2-methylbutanoic acid is CC(C(=O)O)C(C)n1cc(Cl)c([N+](=O)[O-])n1.
What is the InChIKey of 3-(4-chloro-3-nitropyrazol-1-yl)-2-methylbutanoic acid?
The InChIKey is COUVLLVTRQDMMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClN3O4/c1-4(8(13)14)5(2)11-3-6(9)7(10-11)12(15)16/h3-5H,1-2H3,(H,13,14).
What are the key properties of 3-(4-chloro-3-nitropyrazol-1-yl)-2-methylbutanoic acid?
3-(4-chloro-3-nitropyrazol-1-yl)-2-methylbutanoic acid has a molecular weight of 247.64 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-nitropyrazol-1-yl)-2-methylbutanoic acid is sourced from PubChem (CID 79391273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).