(2,4,6-trichlorophenyl) 5-(pyrazol-1-ylmethyl)furan-2-carboxylate

C15H9Cl3N2O3 — CID 55753128

IUPAC(2,4,6-trichlorophenyl) 5-(pyrazol-1-ylmethyl)furan-2-carboxylate
SMILESO=C(Oc1c(Cl)cc(Cl)cc1Cl)c1ccc(Cn2cccn2)o1
InChIInChI=1S/C15H9Cl3N2O3/c16-9-6-11(17)14(12(18)7-9)23-15(21)13-3-2-10(22-13)8-20-5-1-4-19-20/h1-7H,8H2
InChIKeyHJOHWMOXZLVVQE-UHFFFAOYSA-N
MW371.61 g/mol
LogP4.70
Rot. Bonds4

About (2,4,6-trichlorophenyl) 5-(pyrazol-1-ylmethyl)furan-2-carboxylate

(2,4,6-trichlorophenyl) 5-(pyrazol-1-ylmethyl)furan-2-carboxylate (PubChem CID 55753128) has the molecular formula C15H9Cl3N2O3 and a molecular weight of 371.61 g/mol. Its IUPAC name is (2,4,6-trichlorophenyl) 5-(pyrazol-1-ylmethyl)furan-2-carboxylate.

Molecular Properties

Compound Name(2,4,6-trichlorophenyl) 5-(pyrazol-1-ylmethyl)furan-2-carboxylate
PubChem CID55753128
Molecular FormulaC15H9Cl3N2O3
Molecular Weight371.61 g/mol
Exact Mass369.97
IUPAC Name(2,4,6-trichlorophenyl) 5-(pyrazol-1-ylmethyl)furan-2-carboxylate
SMILESO=C(Oc1c(Cl)cc(Cl)cc1Cl)c1ccc(Cn2cccn2)o1
InChIInChI=1S/C15H9Cl3N2O3/c16-9-6-11(17)14(12(18)7-9)23-15(21)13-3-2-10(22-13)8-20-5-1-4-19-20/h1-7H,8H2
InChIKeyHJOHWMOXZLVVQE-UHFFFAOYSA-N
XLogP4.70
TPSA57.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.61
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5-chlorothiadiazol-4-yl)methyl 5-(pyrazol-1-ylmethyl)furan-2-carboxylate
CID 55646489
N-[(2-chlorophenyl)methyl]-5-(pyrazol-1-ylmethyl)furan-2-carboxamide
CID 39854547
N-(5-chloro-2-methylphenyl)-5-(pyrazol-1-ylmethyl)furan-2-carboxamide
CID 19463007
N-ethoxy-5-(pyrazol-1-ylmethyl)furan-2-carboxamide
CID 60756494
[2-oxo-2-(4-propan-2-ylphenyl)ethyl] 5-(pyrazol-1-ylmethyl)furan-2-carboxylate
CID 55646699
N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-(pyrazol-1-ylmethyl)furan-2-carboxamide
CID 19285356
[2-[bis(2-methylpropyl)amino]-2-oxoethyl] 5-(pyrazol-1-ylmethyl)furan-2-carboxylate
CID 55646764
N-[(2-ethylpyrazol-3-yl)methyl]-5-(pyrazol-1-ylmethyl)furan-2-carboxamide
CID 19294529
quinolin-8-ylmethyl 5-(pyrazol-1-ylmethyl)furan-2-carboxylate
CID 55646497
morpholin-4-yl-[5-(pyrazol-1-ylmethyl)furan-2-yl]methanone
CID 35762490
N-(1,3-dihydroxypropan-2-yl)-5-(pyrazol-1-ylmethyl)furan-2-carboxamide
CID 65314941
[2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 5-(pyrazol-1-ylmethyl)furan-2-carboxylate
CID 55646701

Frequently Asked Questions

What is the IUPAC name of (2,4,6-trichlorophenyl) 5-(pyrazol-1-ylmethyl)furan-2-carboxylate?
The IUPAC name of (2,4,6-trichlorophenyl) 5-(pyrazol-1-ylmethyl)furan-2-carboxylate (CID 55753128) is (2,4,6-trichlorophenyl) 5-(pyrazol-1-ylmethyl)furan-2-carboxylate.
What is the SMILES notation for (2,4,6-trichlorophenyl) 5-(pyrazol-1-ylmethyl)furan-2-carboxylate?
The canonical SMILES for (2,4,6-trichlorophenyl) 5-(pyrazol-1-ylmethyl)furan-2-carboxylate is O=C(Oc1c(Cl)cc(Cl)cc1Cl)c1ccc(Cn2cccn2)o1.
What is the InChIKey of (2,4,6-trichlorophenyl) 5-(pyrazol-1-ylmethyl)furan-2-carboxylate?
The InChIKey is HJOHWMOXZLVVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl3N2O3/c16-9-6-11(17)14(12(18)7-9)23-15(21)13-3-2-10(22-13)8-20-5-1-4-19-20/h1-7H,8H2.
What are the key properties of (2,4,6-trichlorophenyl) 5-(pyrazol-1-ylmethyl)furan-2-carboxylate?
(2,4,6-trichlorophenyl) 5-(pyrazol-1-ylmethyl)furan-2-carboxylate has a molecular weight of 371.61 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trichlorophenyl) 5-(pyrazol-1-ylmethyl)furan-2-carboxylate is sourced from PubChem (CID 55753128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).