(4-chlorophenyl) 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxylate

C17H14BrClN2O3 — CID 2821898

IUPAC(4-chlorophenyl) 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxylate
SMILESCc1nn(Cc2ccc(C(=O)Oc3ccc(Cl)cc3)o2)c(C)c1Br
InChIInChI=1S/C17H14BrClN2O3/c1-10-16(18)11(2)21(20-10)9-14-7-8-15(23-14)17(22)24-13-5-3-12(19)4-6-13/h3-8H,9H2,1-2H3
InChIKeyKCYNQBNOTLSDHS-UHFFFAOYSA-N
MW409.67 g/mol
LogP4.78
Rot. Bonds4

About (4-chlorophenyl) 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxylate

(4-chlorophenyl) 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxylate (PubChem CID 2821898) has the molecular formula C17H14BrClN2O3 and a molecular weight of 409.67 g/mol. Its IUPAC name is (4-chlorophenyl) 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxylate.

Molecular Properties

Compound Name(4-chlorophenyl) 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxylate
PubChem CID2821898
Molecular FormulaC17H14BrClN2O3
Molecular Weight409.67 g/mol
Exact Mass407.99
IUPAC Name(4-chlorophenyl) 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxylate
SMILESCc1nn(Cc2ccc(C(=O)Oc3ccc(Cl)cc3)o2)c(C)c1Br
InChIInChI=1S/C17H14BrClN2O3/c1-10-16(18)11(2)21(20-10)9-14-7-8-15(23-14)17(22)24-13-5-3-12(19)4-6-13/h3-8H,9H2,1-2H3
InChIKeyKCYNQBNOTLSDHS-UHFFFAOYSA-N
XLogP4.78
TPSA57.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.67
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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) 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxylate?
The IUPAC name of (4-chlorophenyl) 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxylate (CID 2821898) is (4-chlorophenyl) 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxylate.
What is the SMILES notation for (4-chlorophenyl) 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxylate?
The canonical SMILES for (4-chlorophenyl) 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxylate is Cc1nn(Cc2ccc(C(=O)Oc3ccc(Cl)cc3)o2)c(C)c1Br.
What is the InChIKey of (4-chlorophenyl) 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxylate?
The InChIKey is KCYNQBNOTLSDHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrClN2O3/c1-10-16(18)11(2)21(20-10)9-14-7-8-15(23-14)17(22)24-13-5-3-12(19)4-6-13/h3-8H,9H2,1-2H3.
What are the key properties of (4-chlorophenyl) 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxylate?
(4-chlorophenyl) 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxylate has a molecular weight of 409.67 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxylate is sourced from PubChem (CID 2821898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).