5-[(4-chloro-2-methylphenoxy)methyl]-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]furan-2-carboxamide

C25H23ClFN3O3 — CID 19404286

IUPAC5-[(4-chloro-2-methylphenoxy)methyl]-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]furan-2-carboxamide
SMILESCc1cc(Cl)ccc1OCc1ccc(C(=O)Nc2c(C)nn(Cc3cccc(F)c3)c2C)o1
InChIInChI=1S/C25H23ClFN3O3/c1-15-11-19(26)7-9-22(15)32-14-21-8-10-23(33-21)25(31)28-24-16(2)29-30(17(24)3)13-18-5-4-6-20(27)12-18/h4-12H,13-14H2,1-3H3,(H,28,31)
InChIKeyBAEAVWOPMIIENH-UHFFFAOYSA-N
MW467.93 g/mol
LogP6.07
Rot. Bonds7

About 5-[(4-chloro-2-methylphenoxy)methyl]-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]furan-2-carboxamide

5-[(4-chloro-2-methylphenoxy)methyl]-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]furan-2-carboxamide (PubChem CID 19404286) has the molecular formula C25H23ClFN3O3 and a molecular weight of 467.93 g/mol. Its IUPAC name is 5-[(4-chloro-2-methylphenoxy)methyl]-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]furan-2-carboxamide.

Molecular Properties

Compound Name5-[(4-chloro-2-methylphenoxy)methyl]-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]furan-2-carboxamide
PubChem CID19404286
Molecular FormulaC25H23ClFN3O3
Molecular Weight467.93 g/mol
Exact Mass467.14
IUPAC Name5-[(4-chloro-2-methylphenoxy)methyl]-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]furan-2-carboxamide
SMILESCc1cc(Cl)ccc1OCc1ccc(C(=O)Nc2c(C)nn(Cc3cccc(F)c3)c2C)o1
InChIInChI=1S/C25H23ClFN3O3/c1-15-11-19(26)7-9-22(15)32-14-21-8-10-23(33-21)25(31)28-24-16(2)29-30(17(24)3)13-18-5-4-6-20(27)12-18/h4-12H,13-14H2,1-3H3,(H,28,31)
InChIKeyBAEAVWOPMIIENH-UHFFFAOYSA-N
XLogP6.07
TPSA69.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.93
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chloro-2-methylphenoxy)methyl]-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]furan-2-carboxamide?
The IUPAC name of 5-[(4-chloro-2-methylphenoxy)methyl]-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]furan-2-carboxamide (CID 19404286) is 5-[(4-chloro-2-methylphenoxy)methyl]-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]furan-2-carboxamide.
What is the SMILES notation for 5-[(4-chloro-2-methylphenoxy)methyl]-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]furan-2-carboxamide?
The canonical SMILES for 5-[(4-chloro-2-methylphenoxy)methyl]-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]furan-2-carboxamide is Cc1cc(Cl)ccc1OCc1ccc(C(=O)Nc2c(C)nn(Cc3cccc(F)c3)c2C)o1.
What is the InChIKey of 5-[(4-chloro-2-methylphenoxy)methyl]-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]furan-2-carboxamide?
The InChIKey is BAEAVWOPMIIENH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFN3O3/c1-15-11-19(26)7-9-22(15)32-14-21-8-10-23(33-21)25(31)28-24-16(2)29-30(17(24)3)13-18-5-4-6-20(27)12-18/h4-12H,13-14H2,1-3H3,(H,28,31).
What are the key properties of 5-[(4-chloro-2-methylphenoxy)methyl]-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]furan-2-carboxamide?
5-[(4-chloro-2-methylphenoxy)methyl]-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]furan-2-carboxamide has a molecular weight of 467.93 g/mol, XLogP of 6.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chloro-2-methylphenoxy)methyl]-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]furan-2-carboxamide is sourced from PubChem (CID 19404286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).