(2-ethyl-5-methylpyrazol-3-yl) 4-chloro-2-nitrobenzoate

C13H12ClN3O4 — CID 13292176

IUPAC(2-ethyl-5-methylpyrazol-3-yl) 4-chloro-2-nitrobenzoate
SMILESCCn1nc(C)cc1OC(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H12ClN3O4/c1-3-16-12(6-8(2)15-16)21-13(18)10-5-4-9(14)7-11(10)17(19)20/h4-7H,3H2,1-2H3
InChIKeyFDOKBTHEZBNQHS-UHFFFAOYSA-N
MW309.71 g/mol
LogP2.99
Rot. Bonds4

About (2-ethyl-5-methylpyrazol-3-yl) 4-chloro-2-nitrobenzoate

(2-ethyl-5-methylpyrazol-3-yl) 4-chloro-2-nitrobenzoate (PubChem CID 13292176) has the molecular formula C13H12ClN3O4 and a molecular weight of 309.71 g/mol. Its IUPAC name is (2-ethyl-5-methylpyrazol-3-yl) 4-chloro-2-nitrobenzoate.

Molecular Properties

Compound Name(2-ethyl-5-methylpyrazol-3-yl) 4-chloro-2-nitrobenzoate
PubChem CID13292176
Molecular FormulaC13H12ClN3O4
Molecular Weight309.71 g/mol
Exact Mass309.05
IUPAC Name(2-ethyl-5-methylpyrazol-3-yl) 4-chloro-2-nitrobenzoate
SMILESCCn1nc(C)cc1OC(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H12ClN3O4/c1-3-16-12(6-8(2)15-16)21-13(18)10-5-4-9(14)7-11(10)17(19)20/h4-7H,3H2,1-2H3
InChIKeyFDOKBTHEZBNQHS-UHFFFAOYSA-N
XLogP2.99
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 ≤ 52.99
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

(4-methyl-2-nitrophenyl) 4-chloro-2-nitrobenzoate
CID 2725615
[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 7874588
bis(4-chloro-2-nitrophenyl)methanone
CID 13462792
(4-chloro-2-nitrophenyl)-(5-methyl-1,2-oxazol-4-yl)methanone
CID 54005429
N-butan-2-yl-4-chloro-2-nitrobenzamide
CID 4080070
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 2505075
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 2640518
2-[(4-chloro-2-nitrobenzoyl)-ethylamino]acetic acid
CID 54900924
1-cyanoethyl 4-chloro-2-nitrobenzoate
CID 16796803
[2-(butylamino)-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 2504665
4-chloro-2-nitro-N-propan-2-ylbenzamide
CID 789174
[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 4-chloro-2-nitrobenzoate
CID 51862492

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-5-methylpyrazol-3-yl) 4-chloro-2-nitrobenzoate?
The IUPAC name of (2-ethyl-5-methylpyrazol-3-yl) 4-chloro-2-nitrobenzoate (CID 13292176) is (2-ethyl-5-methylpyrazol-3-yl) 4-chloro-2-nitrobenzoate.
What is the SMILES notation for (2-ethyl-5-methylpyrazol-3-yl) 4-chloro-2-nitrobenzoate?
The canonical SMILES for (2-ethyl-5-methylpyrazol-3-yl) 4-chloro-2-nitrobenzoate is CCn1nc(C)cc1OC(=O)c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of (2-ethyl-5-methylpyrazol-3-yl) 4-chloro-2-nitrobenzoate?
The InChIKey is FDOKBTHEZBNQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O4/c1-3-16-12(6-8(2)15-16)21-13(18)10-5-4-9(14)7-11(10)17(19)20/h4-7H,3H2,1-2H3.
What are the key properties of (2-ethyl-5-methylpyrazol-3-yl) 4-chloro-2-nitrobenzoate?
(2-ethyl-5-methylpyrazol-3-yl) 4-chloro-2-nitrobenzoate has a molecular weight of 309.71 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-5-methylpyrazol-3-yl) 4-chloro-2-nitrobenzoate is sourced from PubChem (CID 13292176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).