5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]furan-2-carboxamide

C18H15BrF3N3O2 — CID 1224509

IUPAC5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]furan-2-carboxamide
SMILESCc1nn(Cc2ccc(C(=O)Nc3ccc(C(F)(F)F)cc3)o2)c(C)c1Br
InChIInChI=1S/C18H15BrF3N3O2/c1-10-16(19)11(2)25(24-10)9-14-7-8-15(27-14)17(26)23-13-5-3-12(4-6-13)18(20,21)22/h3-8H,9H2,1-2H3,(H,23,26)
InChIKeyAYDVNOZUGOXDKJ-UHFFFAOYSA-N
MW442.24 g/mol
LogP5.17
Rot. Bonds4

About 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]furan-2-carboxamide

5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]furan-2-carboxamide (PubChem CID 1224509) has the molecular formula C18H15BrF3N3O2 and a molecular weight of 442.24 g/mol. Its IUPAC name is 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]furan-2-carboxamide
PubChem CID1224509
Molecular FormulaC18H15BrF3N3O2
Molecular Weight442.24 g/mol
Exact Mass441.03
IUPAC Name5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]furan-2-carboxamide
SMILESCc1nn(Cc2ccc(C(=O)Nc3ccc(C(F)(F)F)cc3)o2)c(C)c1Br
InChIInChI=1S/C18H15BrF3N3O2/c1-10-16(19)11(2)25(24-10)9-14-7-8-15(27-14)17(26)23-13-5-3-12(4-6-13)18(20,21)22/h3-8H,9H2,1-2H3,(H,23,26)
InChIKeyAYDVNOZUGOXDKJ-UHFFFAOYSA-N
XLogP5.17
TPSA60.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.24
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]furan-2-carboxamide
CID 19456576
5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3,5-dimethyl-1,2-oxazol-4-yl)furan-2-carboxamide
CID 19456583
5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(1-ethyl-5-methylpyrazol-4-yl)furan-2-carboxamide
CID 19454915
5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxylic acid
CID 736773
5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3,3-dimethyl-2-oxobutyl)furan-2-carboxamide
CID 95753490
5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(2-methoxyethyl)furan-2-carboxamide
CID 19454922
5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide
CID 19454876
5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-(2-phenylethyl)pyrazol-4-yl]furan-2-carboxamide
CID 95744472
5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-phenylfuran-2-carboxamide
CID 19448398
5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]furan-2-carboxamide
CID 19454890
5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide
CID 19454866
N-(1-benzyl-4-chloropyrazol-3-yl)-5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxamide
CID 19454868

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]furan-2-carboxamide?
The IUPAC name of 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]furan-2-carboxamide (CID 1224509) is 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]furan-2-carboxamide.
What is the SMILES notation for 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]furan-2-carboxamide?
The canonical SMILES for 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]furan-2-carboxamide is Cc1nn(Cc2ccc(C(=O)Nc3ccc(C(F)(F)F)cc3)o2)c(C)c1Br.
What is the InChIKey of 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]furan-2-carboxamide?
The InChIKey is AYDVNOZUGOXDKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrF3N3O2/c1-10-16(19)11(2)25(24-10)9-14-7-8-15(27-14)17(26)23-13-5-3-12(4-6-13)18(20,21)22/h3-8H,9H2,1-2H3,(H,23,26).
What are the key properties of 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]furan-2-carboxamide?
5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]furan-2-carboxamide has a molecular weight of 442.24 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]furan-2-carboxamide is sourced from PubChem (CID 1224509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).