(2-chlorophenyl) 4-bromo-1-methylpyrazole-5-carboxylate

C11H8BrClN2O2 — CID 891758

IUPAC(2-chlorophenyl) 4-bromo-1-methylpyrazole-5-carboxylate
SMILESCn1ncc(Br)c1C(=O)Oc1ccccc1Cl
InChIInChI=1S/C11H8BrClN2O2/c1-15-10(7(12)6-14-15)11(16)17-9-5-3-2-4-8(9)13/h2-6H,1H3
InChIKeyKRMJMZCAGNJGRB-UHFFFAOYSA-N
MW315.55 g/mol
LogP3.06
Rot. Bonds2

About (2-chlorophenyl) 4-bromo-1-methylpyrazole-5-carboxylate

(2-chlorophenyl) 4-bromo-1-methylpyrazole-5-carboxylate (PubChem CID 891758) has the molecular formula C11H8BrClN2O2 and a molecular weight of 315.55 g/mol. Its IUPAC name is (2-chlorophenyl) 4-bromo-1-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Name(2-chlorophenyl) 4-bromo-1-methylpyrazole-5-carboxylate
PubChem CID891758
Molecular FormulaC11H8BrClN2O2
Molecular Weight315.55 g/mol
Exact Mass313.95
IUPAC Name(2-chlorophenyl) 4-bromo-1-methylpyrazole-5-carboxylate
SMILESCn1ncc(Br)c1C(=O)Oc1ccccc1Cl
InChIInChI=1S/C11H8BrClN2O2/c1-15-10(7(12)6-14-15)11(16)17-9-5-3-2-4-8(9)13/h2-6H,1H3
InChIKeyKRMJMZCAGNJGRB-UHFFFAOYSA-N
XLogP3.06
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.55
LogP ≤ 53.06
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 (2-chlorophenyl) 4-bromo-1-methylpyrazole-5-carboxylate?
The IUPAC name of (2-chlorophenyl) 4-bromo-1-methylpyrazole-5-carboxylate (CID 891758) is (2-chlorophenyl) 4-bromo-1-methylpyrazole-5-carboxylate.
What is the SMILES notation for (2-chlorophenyl) 4-bromo-1-methylpyrazole-5-carboxylate?
The canonical SMILES for (2-chlorophenyl) 4-bromo-1-methylpyrazole-5-carboxylate is Cn1ncc(Br)c1C(=O)Oc1ccccc1Cl.
What is the InChIKey of (2-chlorophenyl) 4-bromo-1-methylpyrazole-5-carboxylate?
The InChIKey is KRMJMZCAGNJGRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrClN2O2/c1-15-10(7(12)6-14-15)11(16)17-9-5-3-2-4-8(9)13/h2-6H,1H3.
What are the key properties of (2-chlorophenyl) 4-bromo-1-methylpyrazole-5-carboxylate?
(2-chlorophenyl) 4-bromo-1-methylpyrazole-5-carboxylate has a molecular weight of 315.55 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl) 4-bromo-1-methylpyrazole-5-carboxylate is sourced from PubChem (CID 891758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).