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

C25H19ClF5N3O3 — CID 19402069

IUPAC5-[(4-chloro-2-methylphenoxy)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide
SMILESCc1cc(Cl)ccc1OCc1ccc(C(=O)Nc2c(C)nn(Cc3c(F)c(F)c(F)c(F)c3F)c2C)o1
InChIInChI=1S/C25H19ClF5N3O3/c1-11-8-14(26)4-6-17(11)36-10-15-5-7-18(37-15)25(35)32-24-12(2)33-34(13(24)3)9-16-19(27)21(29)23(31)22(30)20(16)28/h4-8H,9-10H2,1-3H3,(H,32,35)
InChIKeyOXZHCKXCNHBNAF-UHFFFAOYSA-N
MW539.89 g/mol
LogP6.63
Rot. Bonds7

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

5-[(4-chloro-2-methylphenoxy)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide (PubChem CID 19402069) has the molecular formula C25H19ClF5N3O3 and a molecular weight of 539.89 g/mol. Its IUPAC name is 5-[(4-chloro-2-methylphenoxy)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide.

Molecular Properties

Compound Name5-[(4-chloro-2-methylphenoxy)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide
PubChem CID19402069
Molecular FormulaC25H19ClF5N3O3
Molecular Weight539.89 g/mol
Exact Mass539.10
IUPAC Name5-[(4-chloro-2-methylphenoxy)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide
SMILESCc1cc(Cl)ccc1OCc1ccc(C(=O)Nc2c(C)nn(Cc3c(F)c(F)c(F)c(F)c3F)c2C)o1
InChIInChI=1S/C25H19ClF5N3O3/c1-11-8-14(26)4-6-17(11)36-10-15-5-7-18(37-15)25(35)32-24-12(2)33-34(13(24)3)9-16-19(27)21(29)23(31)22(30)20(16)28/h4-8H,9-10H2,1-3H3,(H,32,35)
InChIKeyOXZHCKXCNHBNAF-UHFFFAOYSA-N
XLogP6.63
TPSA69.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.89
LogP ≤ 56.63
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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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chloro-2-methylphenoxy)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide?
The IUPAC name of 5-[(4-chloro-2-methylphenoxy)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide (CID 19402069) is 5-[(4-chloro-2-methylphenoxy)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-[(4-chloro-2-methylphenoxy)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide?
The canonical SMILES for 5-[(4-chloro-2-methylphenoxy)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide is Cc1cc(Cl)ccc1OCc1ccc(C(=O)Nc2c(C)nn(Cc3c(F)c(F)c(F)c(F)c3F)c2C)o1.
What is the InChIKey of 5-[(4-chloro-2-methylphenoxy)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide?
The InChIKey is OXZHCKXCNHBNAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClF5N3O3/c1-11-8-14(26)4-6-17(11)36-10-15-5-7-18(37-15)25(35)32-24-12(2)33-34(13(24)3)9-16-19(27)21(29)23(31)22(30)20(16)28/h4-8H,9-10H2,1-3H3,(H,32,35).
What are the key properties of 5-[(4-chloro-2-methylphenoxy)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide?
5-[(4-chloro-2-methylphenoxy)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide has a molecular weight of 539.89 g/mol, XLogP of 6.63, 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-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide is sourced from PubChem (CID 19402069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).