5-[(2-chloro-4-fluorophenoxy)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide

C24H16ClF6N3O3 — CID 19402061

IUPAC5-[(2-chloro-4-fluorophenoxy)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide
SMILESCc1nn(Cc2c(F)c(F)c(F)c(F)c2F)c(C)c1NC(=O)c1ccc(COc2ccc(F)cc2Cl)o1
InChIInChI=1S/C24H16ClF6N3O3/c1-10-23(11(2)34(33-10)8-14-18(27)20(29)22(31)21(30)19(14)28)32-24(35)17-6-4-13(37-17)9-36-16-5-3-12(26)7-15(16)25/h3-7H,8-9H2,1-2H3,(H,32,35)
InChIKeyDAQKWKKDJUYWPF-UHFFFAOYSA-N
MW543.85 g/mol
LogP6.46
Rot. Bonds7

About 5-[(2-chloro-4-fluorophenoxy)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide

5-[(2-chloro-4-fluorophenoxy)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide (PubChem CID 19402061) has the molecular formula C24H16ClF6N3O3 and a molecular weight of 543.85 g/mol. Its IUPAC name is 5-[(2-chloro-4-fluorophenoxy)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide.

Molecular Properties

Compound Name5-[(2-chloro-4-fluorophenoxy)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide
PubChem CID19402061
Molecular FormulaC24H16ClF6N3O3
Molecular Weight543.85 g/mol
Exact Mass543.08
IUPAC Name5-[(2-chloro-4-fluorophenoxy)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide
SMILESCc1nn(Cc2c(F)c(F)c(F)c(F)c2F)c(C)c1NC(=O)c1ccc(COc2ccc(F)cc2Cl)o1
InChIInChI=1S/C24H16ClF6N3O3/c1-10-23(11(2)34(33-10)8-14-18(27)20(29)22(31)21(30)19(14)28)32-24(35)17-6-4-13(37-17)9-36-16-5-3-12(26)7-15(16)25/h3-7H,8-9H2,1-2H3,(H,32,35)
InChIKeyDAQKWKKDJUYWPF-UHFFFAOYSA-N
XLogP6.46
TPSA69.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.85
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

5-[(2-chloro-4-fluorophenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]furan-2-carboxamide
CID 19411905
5-[(4-bromo-2-chlorophenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]furan-2-carboxamide
CID 19409760
5-[(4-bromo-2-chlorophenoxy)methyl]-N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]furan-2-carboxamide
CID 19393937
N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[(2,3-dichlorophenoxy)methyl]furan-2-carboxamide
CID 19393892
5-[(2,4-dichlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]furan-2-carboxamide
CID 19337889
5-[(2,4-dichlorophenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]furan-2-carboxamide
CID 19411804
N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide
CID 19337718
N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[(3-methylphenoxy)methyl]furan-2-carboxamide
CID 19467347
5-[(2,4-difluorophenoxy)methyl]-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]furan-2-carboxamide
CID 19453092
N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(naphthalen-1-yloxymethyl)furan-2-carboxamide
CID 19393652
5-[(2,4-difluorophenoxy)methyl]-N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]furan-2-carboxamide
CID 19453233
N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[(2-methylphenoxy)methyl]furan-2-carboxamide
CID 19335530

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-4-fluorophenoxy)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide?
The IUPAC name of 5-[(2-chloro-4-fluorophenoxy)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide (CID 19402061) is 5-[(2-chloro-4-fluorophenoxy)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide.
What is the SMILES notation for 5-[(2-chloro-4-fluorophenoxy)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide?
The canonical SMILES for 5-[(2-chloro-4-fluorophenoxy)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide is Cc1nn(Cc2c(F)c(F)c(F)c(F)c2F)c(C)c1NC(=O)c1ccc(COc2ccc(F)cc2Cl)o1.
What is the InChIKey of 5-[(2-chloro-4-fluorophenoxy)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide?
The InChIKey is DAQKWKKDJUYWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClF6N3O3/c1-10-23(11(2)34(33-10)8-14-18(27)20(29)22(31)21(30)19(14)28)32-24(35)17-6-4-13(37-17)9-36-16-5-3-12(26)7-15(16)25/h3-7H,8-9H2,1-2H3,(H,32,35).
What are the key properties of 5-[(2-chloro-4-fluorophenoxy)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide?
5-[(2-chloro-4-fluorophenoxy)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide has a molecular weight of 543.85 g/mol, XLogP of 6.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-4-fluorophenoxy)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide is sourced from PubChem (CID 19402061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).