(4-chlorophenyl) 4-bromo-1-ethyl-3-methylpyrazole-5-carboxylate

C13H12BrClN2O2 — CID 2744347

IUPAC(4-chlorophenyl) 4-bromo-1-ethyl-3-methylpyrazole-5-carboxylate
SMILESCCn1nc(C)c(Br)c1C(=O)Oc1ccc(Cl)cc1
InChIInChI=1S/C13H12BrClN2O2/c1-3-17-12(11(14)8(2)16-17)13(18)19-10-6-4-9(15)5-7-10/h4-7H,3H2,1-2H3
InChIKeyADULSNYZXFUKBW-UHFFFAOYSA-N
MW343.61 g/mol
LogP3.85
Rot. Bonds3

About (4-chlorophenyl) 4-bromo-1-ethyl-3-methylpyrazole-5-carboxylate

(4-chlorophenyl) 4-bromo-1-ethyl-3-methylpyrazole-5-carboxylate (PubChem CID 2744347) has the molecular formula C13H12BrClN2O2 and a molecular weight of 343.61 g/mol. Its IUPAC name is (4-chlorophenyl) 4-bromo-1-ethyl-3-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Name(4-chlorophenyl) 4-bromo-1-ethyl-3-methylpyrazole-5-carboxylate
PubChem CID2744347
Molecular FormulaC13H12BrClN2O2
Molecular Weight343.61 g/mol
Exact Mass341.98
IUPAC Name(4-chlorophenyl) 4-bromo-1-ethyl-3-methylpyrazole-5-carboxylate
SMILESCCn1nc(C)c(Br)c1C(=O)Oc1ccc(Cl)cc1
InChIInChI=1S/C13H12BrClN2O2/c1-3-17-12(11(14)8(2)16-17)13(18)19-10-6-4-9(15)5-7-10/h4-7H,3H2,1-2H3
InChIKeyADULSNYZXFUKBW-UHFFFAOYSA-N
XLogP3.85
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.61
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 4-bromo-1-ethyl-3-methylpyrazole-5-carboxylate?
The IUPAC name of (4-chlorophenyl) 4-bromo-1-ethyl-3-methylpyrazole-5-carboxylate (CID 2744347) is (4-chlorophenyl) 4-bromo-1-ethyl-3-methylpyrazole-5-carboxylate.
What is the SMILES notation for (4-chlorophenyl) 4-bromo-1-ethyl-3-methylpyrazole-5-carboxylate?
The canonical SMILES for (4-chlorophenyl) 4-bromo-1-ethyl-3-methylpyrazole-5-carboxylate is CCn1nc(C)c(Br)c1C(=O)Oc1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl) 4-bromo-1-ethyl-3-methylpyrazole-5-carboxylate?
The InChIKey is ADULSNYZXFUKBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClN2O2/c1-3-17-12(11(14)8(2)16-17)13(18)19-10-6-4-9(15)5-7-10/h4-7H,3H2,1-2H3.
What are the key properties of (4-chlorophenyl) 4-bromo-1-ethyl-3-methylpyrazole-5-carboxylate?
(4-chlorophenyl) 4-bromo-1-ethyl-3-methylpyrazole-5-carboxylate has a molecular weight of 343.61 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) 4-bromo-1-ethyl-3-methylpyrazole-5-carboxylate is sourced from PubChem (CID 2744347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).