N-(4-chloro-2-methylphenyl)-5-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]furan-2-carboxamide

C18H15ClF3N3O2 — CID 164610315

IUPACN-(4-chloro-2-methylphenyl)-5-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]furan-2-carboxamide
SMILESCc1cc(C(F)(F)F)n(Cc2ccc(C(=O)Nc3ccc(Cl)cc3C)o2)n1
InChIInChI=1S/C18H15ClF3N3O2/c1-10-7-12(19)3-5-14(10)23-17(26)15-6-4-13(27-15)9-25-16(18(20,21)22)8-11(2)24-25/h3-8H,9H2,1-2H3,(H,23,26)
InChIKeyUOZBUHMLUZKEOZ-UHFFFAOYSA-N
MW397.78 g/mol
LogP5.07
Rot. Bonds4

About N-(4-chloro-2-methylphenyl)-5-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]furan-2-carboxamide

N-(4-chloro-2-methylphenyl)-5-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]furan-2-carboxamide (PubChem CID 164610315) has the molecular formula C18H15ClF3N3O2 and a molecular weight of 397.78 g/mol. Its IUPAC name is N-(4-chloro-2-methylphenyl)-5-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-2-methylphenyl)-5-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]furan-2-carboxamide
PubChem CID164610315
Molecular FormulaC18H15ClF3N3O2
Molecular Weight397.78 g/mol
Exact Mass397.08
IUPAC NameN-(4-chloro-2-methylphenyl)-5-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]furan-2-carboxamide
SMILESCc1cc(C(F)(F)F)n(Cc2ccc(C(=O)Nc3ccc(Cl)cc3C)o2)n1
InChIInChI=1S/C18H15ClF3N3O2/c1-10-7-12(19)3-5-14(10)23-17(26)15-6-4-13(27-15)9-25-16(18(20,21)22)8-11(2)24-25/h3-8H,9H2,1-2H3,(H,23,26)
InChIKeyUOZBUHMLUZKEOZ-UHFFFAOYSA-N
XLogP5.07
TPSA60.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.78
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methylphenyl)-5-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]furan-2-carboxamide?
The IUPAC name of N-(4-chloro-2-methylphenyl)-5-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]furan-2-carboxamide (CID 164610315) is N-(4-chloro-2-methylphenyl)-5-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]furan-2-carboxamide.
What is the SMILES notation for N-(4-chloro-2-methylphenyl)-5-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]furan-2-carboxamide?
The canonical SMILES for N-(4-chloro-2-methylphenyl)-5-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]furan-2-carboxamide is Cc1cc(C(F)(F)F)n(Cc2ccc(C(=O)Nc3ccc(Cl)cc3C)o2)n1.
What is the InChIKey of N-(4-chloro-2-methylphenyl)-5-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]furan-2-carboxamide?
The InChIKey is UOZBUHMLUZKEOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3N3O2/c1-10-7-12(19)3-5-14(10)23-17(26)15-6-4-13(27-15)9-25-16(18(20,21)22)8-11(2)24-25/h3-8H,9H2,1-2H3,(H,23,26).
What are the key properties of N-(4-chloro-2-methylphenyl)-5-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]furan-2-carboxamide?
N-(4-chloro-2-methylphenyl)-5-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]furan-2-carboxamide has a molecular weight of 397.78 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-methylphenyl)-5-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]furan-2-carboxamide is sourced from PubChem (CID 164610315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).