methyl 4-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]benzoate

C13H12ClN3O4 — CID 916115

IUPACmethyl 4-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2nc([N+](=O)[O-])c(Cl)c2C)cc1
InChIInChI=1S/C13H12ClN3O4/c1-8-11(14)12(17(19)20)15-16(8)7-9-3-5-10(6-4-9)13(18)21-2/h3-6H,7H2,1-2H3
InChIKeyXPHOCKAZGMMACH-UHFFFAOYSA-N
MW309.71 g/mol
LogP2.59
Rot. Bonds4

About methyl 4-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]benzoate

methyl 4-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]benzoate (PubChem CID 916115) has the molecular formula C13H12ClN3O4 and a molecular weight of 309.71 g/mol. Its IUPAC name is methyl 4-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]benzoate
PubChem CID916115
Molecular FormulaC13H12ClN3O4
Molecular Weight309.71 g/mol
Exact Mass309.05
IUPAC Namemethyl 4-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2nc([N+](=O)[O-])c(Cl)c2C)cc1
InChIInChI=1S/C13H12ClN3O4/c1-8-11(14)12(17(19)20)15-16(8)7-9-3-5-10(6-4-9)13(18)21-2/h3-6H,7H2,1-2H3
InChIKeyXPHOCKAZGMMACH-UHFFFAOYSA-N
XLogP2.59
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.71
LogP ≤ 52.59
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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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]benzoate?
The IUPAC name of methyl 4-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]benzoate (CID 916115) is methyl 4-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]benzoate.
What is the SMILES notation for methyl 4-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]benzoate?
The canonical SMILES for methyl 4-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]benzoate is COC(=O)c1ccc(Cn2nc([N+](=O)[O-])c(Cl)c2C)cc1.
What is the InChIKey of methyl 4-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]benzoate?
The InChIKey is XPHOCKAZGMMACH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O4/c1-8-11(14)12(17(19)20)15-16(8)7-9-3-5-10(6-4-9)13(18)21-2/h3-6H,7H2,1-2H3.
What are the key properties of methyl 4-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]benzoate?
methyl 4-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]benzoate has a molecular weight of 309.71 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]benzoate is sourced from PubChem (CID 916115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).