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

C11H7ClN3O4- — CID 6949091

IUPAC3-[(4-chloro-3-nitropyrazol-1-yl)methyl]benzoate
SMILESO=C([O-])c1cccc(Cn2cc(Cl)c([N+](=O)[O-])n2)c1
InChIInChI=1S/C11H8ClN3O4/c12-9-6-14(13-10(9)15(18)19)5-7-2-1-3-8(4-7)11(16)17/h1-4,6H,5H2,(H,16,17)/p-1
InChIKeyWRLCQPPOOLUGKO-UHFFFAOYSA-M
MW280.65 g/mol
LogP0.86
Rot. Bonds4

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

3-[(4-chloro-3-nitropyrazol-1-yl)methyl]benzoate (PubChem CID 6949091) has the molecular formula C11H7ClN3O4- and a molecular weight of 280.65 g/mol. Its IUPAC name is 3-[(4-chloro-3-nitropyrazol-1-yl)methyl]benzoate.

Molecular Properties

Compound Name3-[(4-chloro-3-nitropyrazol-1-yl)methyl]benzoate
PubChem CID6949091
Molecular FormulaC11H7ClN3O4-
Molecular Weight280.65 g/mol
Exact Mass280.01
IUPAC Name3-[(4-chloro-3-nitropyrazol-1-yl)methyl]benzoate
SMILESO=C([O-])c1cccc(Cn2cc(Cl)c([N+](=O)[O-])n2)c1
InChIInChI=1S/C11H8ClN3O4/c12-9-6-14(13-10(9)15(18)19)5-7-2-1-3-8(4-7)11(16)17/h1-4,6H,5H2,(H,16,17)/p-1
InChIKeyWRLCQPPOOLUGKO-UHFFFAOYSA-M
XLogP0.86
TPSA101.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.65
LogP ≤ 50.86
H-Bond Donors ≤ 50
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

3-[(4-chloro-3-nitropyrazol-1-yl)methyl]benzohydrazide
CID 7022236
4-chloro-1-[(3-methylphenyl)methyl]-3-nitropyrazole
CID 2991992
4-[(4-chloro-3-nitropyrazol-1-yl)methyl]benzoic acid
CID 840117
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-[(3-chlorophenyl)methyl]pyrazol-4-yl]benzamide
CID 17024025
4-chloro-1-[(4-methylphenyl)methyl]-3-nitropyrazole
CID 17024843
4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]benzamide
CID 19584119
3-(1,2,4-triazol-1-ylmethyl)benzoate
CID 7219985
4-chloro-3-nitro-1-(4-phenylbutyl)pyrazole
CID 114334396
3-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(5-bromo-1,3-thiazol-2-yl)benzamide
CID 1017788
4-chloro-1-[(3-fluoro-5-nitrophenyl)methyl]-3-nitropyrazole
CID 115981184

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-3-nitropyrazol-1-yl)methyl]benzoate?
The IUPAC name of 3-[(4-chloro-3-nitropyrazol-1-yl)methyl]benzoate (CID 6949091) is 3-[(4-chloro-3-nitropyrazol-1-yl)methyl]benzoate.
What is the SMILES notation for 3-[(4-chloro-3-nitropyrazol-1-yl)methyl]benzoate?
The canonical SMILES for 3-[(4-chloro-3-nitropyrazol-1-yl)methyl]benzoate is O=C([O-])c1cccc(Cn2cc(Cl)c([N+](=O)[O-])n2)c1.
What is the InChIKey of 3-[(4-chloro-3-nitropyrazol-1-yl)methyl]benzoate?
The InChIKey is WRLCQPPOOLUGKO-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H8ClN3O4/c12-9-6-14(13-10(9)15(18)19)5-7-2-1-3-8(4-7)11(16)17/h1-4,6H,5H2,(H,16,17)/p-1.
What are the key properties of 3-[(4-chloro-3-nitropyrazol-1-yl)methyl]benzoate?
3-[(4-chloro-3-nitropyrazol-1-yl)methyl]benzoate has a molecular weight of 280.65 g/mol, XLogP of 0.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-3-nitropyrazol-1-yl)methyl]benzoate is sourced from PubChem (CID 6949091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).