5-[(2-chlorophenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide

C22H17ClFN3O3 — CID 19409921

IUPAC5-[(2-chlorophenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide
SMILESO=C(Nc1cnn(Cc2ccc(F)cc2)c1)c1ccc(COc2ccccc2Cl)o1
InChIInChI=1S/C22H17ClFN3O3/c23-19-3-1-2-4-20(19)29-14-18-9-10-21(30-18)22(28)26-17-11-25-27(13-17)12-15-5-7-16(24)8-6-15/h1-11,13H,12,14H2,(H,26,28)
InChIKeyXRIDLPSKGHEMKW-UHFFFAOYSA-N
MW425.85 g/mol
LogP5.15
Rot. Bonds7

About 5-[(2-chlorophenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide

5-[(2-chlorophenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide (PubChem CID 19409921) has the molecular formula C22H17ClFN3O3 and a molecular weight of 425.85 g/mol. Its IUPAC name is 5-[(2-chlorophenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide.

Molecular Properties

Compound Name5-[(2-chlorophenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide
PubChem CID19409921
Molecular FormulaC22H17ClFN3O3
Molecular Weight425.85 g/mol
Exact Mass425.09
IUPAC Name5-[(2-chlorophenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide
SMILESO=C(Nc1cnn(Cc2ccc(F)cc2)c1)c1ccc(COc2ccccc2Cl)o1
InChIInChI=1S/C22H17ClFN3O3/c23-19-3-1-2-4-20(19)29-14-18-9-10-21(30-18)22(28)26-17-11-25-27(13-17)12-15-5-7-16(24)8-6-15/h1-11,13H,12,14H2,(H,26,28)
InChIKeyXRIDLPSKGHEMKW-UHFFFAOYSA-N
XLogP5.15
TPSA69.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.85
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-chlorophenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide?
The IUPAC name of 5-[(2-chlorophenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide (CID 19409921) is 5-[(2-chlorophenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide.
What is the SMILES notation for 5-[(2-chlorophenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide?
The canonical SMILES for 5-[(2-chlorophenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide is O=C(Nc1cnn(Cc2ccc(F)cc2)c1)c1ccc(COc2ccccc2Cl)o1.
What is the InChIKey of 5-[(2-chlorophenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide?
The InChIKey is XRIDLPSKGHEMKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFN3O3/c23-19-3-1-2-4-20(19)29-14-18-9-10-21(30-18)22(28)26-17-11-25-27(13-17)12-15-5-7-16(24)8-6-15/h1-11,13H,12,14H2,(H,26,28).
What are the key properties of 5-[(2-chlorophenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide?
5-[(2-chlorophenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide has a molecular weight of 425.85 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chlorophenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide is sourced from PubChem (CID 19409921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).