(1,3-dimethylpyrazol-4-yl)methyl 2-chloro-5-nitrobenzoate

C13H12ClN3O4 — CID 896244

IUPAC(1,3-dimethylpyrazol-4-yl)methyl 2-chloro-5-nitrobenzoate
SMILESCc1nn(C)cc1COC(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C13H12ClN3O4/c1-8-9(6-16(2)15-8)7-21-13(18)11-5-10(17(19)20)3-4-12(11)14/h3-6H,7H2,1-2H3
InChIKeyCFKODOSTYVDJTO-UHFFFAOYSA-N
MW309.71 g/mol
LogP2.65
Rot. Bonds4

About (1,3-dimethylpyrazol-4-yl)methyl 2-chloro-5-nitrobenzoate

(1,3-dimethylpyrazol-4-yl)methyl 2-chloro-5-nitrobenzoate (PubChem CID 896244) has the molecular formula C13H12ClN3O4 and a molecular weight of 309.71 g/mol. Its IUPAC name is (1,3-dimethylpyrazol-4-yl)methyl 2-chloro-5-nitrobenzoate.

Molecular Properties

Compound Name(1,3-dimethylpyrazol-4-yl)methyl 2-chloro-5-nitrobenzoate
PubChem CID896244
Molecular FormulaC13H12ClN3O4
Molecular Weight309.71 g/mol
Exact Mass309.05
IUPAC Name(1,3-dimethylpyrazol-4-yl)methyl 2-chloro-5-nitrobenzoate
SMILESCc1nn(C)cc1COC(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C13H12ClN3O4/c1-8-9(6-16(2)15-8)7-21-13(18)11-5-10(17(19)20)3-4-12(11)14/h3-6H,7H2,1-2H3
InChIKeyCFKODOSTYVDJTO-UHFFFAOYSA-N
XLogP2.65
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 ≤ 52.65
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

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4-(2-chloro-5-nitrophenyl)-1-methylpyrazol-3-amine
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butan-2-yl 2-chloro-5-nitrobenzoate
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(2-chloro-4-nitrophenyl)methyl 2-iodobenzoate
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[2-oxo-2-(propylamino)ethyl] 2-chloro-5-nitrobenzoate
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Frequently Asked Questions

What is the IUPAC name of (1,3-dimethylpyrazol-4-yl)methyl 2-chloro-5-nitrobenzoate?
The IUPAC name of (1,3-dimethylpyrazol-4-yl)methyl 2-chloro-5-nitrobenzoate (CID 896244) is (1,3-dimethylpyrazol-4-yl)methyl 2-chloro-5-nitrobenzoate.
What is the SMILES notation for (1,3-dimethylpyrazol-4-yl)methyl 2-chloro-5-nitrobenzoate?
The canonical SMILES for (1,3-dimethylpyrazol-4-yl)methyl 2-chloro-5-nitrobenzoate is Cc1nn(C)cc1COC(=O)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of (1,3-dimethylpyrazol-4-yl)methyl 2-chloro-5-nitrobenzoate?
The InChIKey is CFKODOSTYVDJTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O4/c1-8-9(6-16(2)15-8)7-21-13(18)11-5-10(17(19)20)3-4-12(11)14/h3-6H,7H2,1-2H3.
What are the key properties of (1,3-dimethylpyrazol-4-yl)methyl 2-chloro-5-nitrobenzoate?
(1,3-dimethylpyrazol-4-yl)methyl 2-chloro-5-nitrobenzoate has a molecular weight of 309.71 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dimethylpyrazol-4-yl)methyl 2-chloro-5-nitrobenzoate is sourced from PubChem (CID 896244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).