4-[(4-chloro-3-nitropyrazol-1-yl)methyl]benzoic acid

C11H8ClN3O4 — CID 840117

IUPAC4-[(4-chloro-3-nitropyrazol-1-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2cc(Cl)c([N+](=O)[O-])n2)cc1
InChIInChI=1S/C11H8ClN3O4/c12-9-6-14(13-10(9)15(18)19)5-7-1-3-8(4-2-7)11(16)17/h1-4,6H,5H2,(H,16,17)
InChIKeyNDPOIGJDZZNZNU-UHFFFAOYSA-N
MW281.66 g/mol
LogP2.19
Rot. Bonds4

About 4-[(4-chloro-3-nitropyrazol-1-yl)methyl]benzoic acid

4-[(4-chloro-3-nitropyrazol-1-yl)methyl]benzoic acid (PubChem CID 840117) has the molecular formula C11H8ClN3O4 and a molecular weight of 281.66 g/mol. Its IUPAC name is 4-[(4-chloro-3-nitropyrazol-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(4-chloro-3-nitropyrazol-1-yl)methyl]benzoic acid
PubChem CID840117
Molecular FormulaC11H8ClN3O4
Molecular Weight281.66 g/mol
Exact Mass281.02
IUPAC Name4-[(4-chloro-3-nitropyrazol-1-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2cc(Cl)c([N+](=O)[O-])n2)cc1
InChIInChI=1S/C11H8ClN3O4/c12-9-6-14(13-10(9)15(18)19)5-7-1-3-8(4-2-7)11(16)17/h1-4,6H,5H2,(H,16,17)
InChIKeyNDPOIGJDZZNZNU-UHFFFAOYSA-N
XLogP2.19
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.66
LogP ≤ 52.19
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

4-chloro-1-[(4-methylphenyl)methyl]-3-nitropyrazole
CID 17024843
ethyl 4-[4-[(4-chloro-3-nitropyrazol-1-yl)methyl]benzoyl]piperazine-1-carboxylate
CID 19584109
3-[(4-chloro-3-nitropyrazol-1-yl)methyl]benzoate
CID 6949091
4-chloro-1-[(3,4-difluorophenyl)methyl]-3-nitropyrazole
CID 82930503
4-chloro-1-[(4-chloro-3-fluorophenyl)methyl]-3-nitropyrazole
CID 107885716
4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-[(1-ethylpyrazol-4-yl)methyl]benzamide
CID 17023982
3-[(4-chloro-3-nitropyrazol-1-yl)methyl]benzohydrazide
CID 7022236
4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-(4-ethoxyphenyl)benzamide
CID 17023932
4-[(3-nitropyrazol-1-yl)methyl]benzoic acid
CID 819614
4-chloro-1-[(3-methylphenyl)methyl]-3-nitropyrazole
CID 2991992
4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]benzamide
CID 17024025
1-(4-chloro-3-nitropyrazol-1-yl)propan-2-one
CID 19620827

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-3-nitropyrazol-1-yl)methyl]benzoic acid?
The IUPAC name of 4-[(4-chloro-3-nitropyrazol-1-yl)methyl]benzoic acid (CID 840117) is 4-[(4-chloro-3-nitropyrazol-1-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[(4-chloro-3-nitropyrazol-1-yl)methyl]benzoic acid?
The canonical SMILES for 4-[(4-chloro-3-nitropyrazol-1-yl)methyl]benzoic acid is O=C(O)c1ccc(Cn2cc(Cl)c([N+](=O)[O-])n2)cc1.
What is the InChIKey of 4-[(4-chloro-3-nitropyrazol-1-yl)methyl]benzoic acid?
The InChIKey is NDPOIGJDZZNZNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN3O4/c12-9-6-14(13-10(9)15(18)19)5-7-1-3-8(4-2-7)11(16)17/h1-4,6H,5H2,(H,16,17).
What are the key properties of 4-[(4-chloro-3-nitropyrazol-1-yl)methyl]benzoic acid?
4-[(4-chloro-3-nitropyrazol-1-yl)methyl]benzoic acid has a molecular weight of 281.66 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-3-nitropyrazol-1-yl)methyl]benzoic acid is sourced from PubChem (CID 840117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).