4-(4-chloro-3-nitropyrazol-1-yl)-3-hydroxybutanoic acid

C7H8ClN3O5 — CID 82776010

IUPAC4-(4-chloro-3-nitropyrazol-1-yl)-3-hydroxybutanoic acid
SMILESO=C(O)CC(O)Cn1cc(Cl)c([N+](=O)[O-])n1
InChIInChI=1S/C7H8ClN3O5/c8-5-3-10(9-7(5)11(15)16)2-4(12)1-6(13)14/h3-4,12H,1-2H2,(H,13,14)
InChIKeyBTRLYJCBORRXTB-UHFFFAOYSA-N
MW249.61 g/mol
LogP0.28
Rot. Bonds5

About 4-(4-chloro-3-nitropyrazol-1-yl)-3-hydroxybutanoic acid

4-(4-chloro-3-nitropyrazol-1-yl)-3-hydroxybutanoic acid (PubChem CID 82776010) has the molecular formula C7H8ClN3O5 and a molecular weight of 249.61 g/mol. Its IUPAC name is 4-(4-chloro-3-nitropyrazol-1-yl)-3-hydroxybutanoic acid.

Molecular Properties

Compound Name4-(4-chloro-3-nitropyrazol-1-yl)-3-hydroxybutanoic acid
PubChem CID82776010
Molecular FormulaC7H8ClN3O5
Molecular Weight249.61 g/mol
Exact Mass249.02
IUPAC Name4-(4-chloro-3-nitropyrazol-1-yl)-3-hydroxybutanoic acid
SMILESO=C(O)CC(O)Cn1cc(Cl)c([N+](=O)[O-])n1
InChIInChI=1S/C7H8ClN3O5/c8-5-3-10(9-7(5)11(15)16)2-4(12)1-6(13)14/h3-4,12H,1-2H2,(H,13,14)
InChIKeyBTRLYJCBORRXTB-UHFFFAOYSA-N
XLogP0.28
TPSA118.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.61
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

4-chloro-1-(2-ethylbutyl)-3-nitropyrazole
CID 82930504
1-(4-chloro-3-nitropyrazol-1-yl)propan-2-one
CID 19620827
4-[(4-chloro-3-nitropyrazol-1-yl)methyl]benzoic acid
CID 840117
2-[(4-chloro-3-nitropyrazol-1-yl)methyl]prop-2-ene-1-thiol
CID 103073978
4-chloro-1-(2,3-dichloroprop-2-enyl)-3-nitropyrazole
CID 79173591
3-(4-methyl-3-nitropyrazol-1-yl)propane-1,2-diol
CID 82849645
3-(4-chloro-3-nitropyrazol-1-yl)-2-methylbutanoic acid
CID 79391273
3-(4-chloro-3-nitropyrazol-1-yl)propan-1-amine
CID 19618117
2-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-propan-2-ylprop-2-en-1-amine
CID 103072475
1-bromo-3-(4-methyl-3-nitropyrazol-1-yl)propan-2-ol
CID 112560315
1-(2-hydroxybutyl)-3-nitropyrazole-4-carboxamide
CID 23329547
4-chloro-3-nitro-1-(4-phenylbutyl)pyrazole
CID 114334396

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3-nitropyrazol-1-yl)-3-hydroxybutanoic acid?
The IUPAC name of 4-(4-chloro-3-nitropyrazol-1-yl)-3-hydroxybutanoic acid (CID 82776010) is 4-(4-chloro-3-nitropyrazol-1-yl)-3-hydroxybutanoic acid.
What is the SMILES notation for 4-(4-chloro-3-nitropyrazol-1-yl)-3-hydroxybutanoic acid?
The canonical SMILES for 4-(4-chloro-3-nitropyrazol-1-yl)-3-hydroxybutanoic acid is O=C(O)CC(O)Cn1cc(Cl)c([N+](=O)[O-])n1.
What is the InChIKey of 4-(4-chloro-3-nitropyrazol-1-yl)-3-hydroxybutanoic acid?
The InChIKey is BTRLYJCBORRXTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClN3O5/c8-5-3-10(9-7(5)11(15)16)2-4(12)1-6(13)14/h3-4,12H,1-2H2,(H,13,14).
What are the key properties of 4-(4-chloro-3-nitropyrazol-1-yl)-3-hydroxybutanoic acid?
4-(4-chloro-3-nitropyrazol-1-yl)-3-hydroxybutanoic acid has a molecular weight of 249.61 g/mol, XLogP of 0.28, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3-nitropyrazol-1-yl)-3-hydroxybutanoic acid is sourced from PubChem (CID 82776010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).