5-[(4-bromopyrazol-1-yl)methyl]-N-[2-chloro-4-(trifluoromethyl)phenyl]furan-2-carboxamide

C16H10BrClF3N3O2 — CID 2193059

IUPAC5-[(4-bromopyrazol-1-yl)methyl]-N-[2-chloro-4-(trifluoromethyl)phenyl]furan-2-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1Cl)c1ccc(Cn2cc(Br)cn2)o1
InChIInChI=1S/C16H10BrClF3N3O2/c17-10-6-22-24(7-10)8-11-2-4-14(26-11)15(25)23-13-3-1-9(5-12(13)18)16(19,20)21/h1-7H,8H2,(H,23,25)
InChIKeyRPYXIGHDKIZJMB-UHFFFAOYSA-N
MW448.63 g/mol
LogP5.21
Rot. Bonds4

About 5-[(4-bromopyrazol-1-yl)methyl]-N-[2-chloro-4-(trifluoromethyl)phenyl]furan-2-carboxamide

5-[(4-bromopyrazol-1-yl)methyl]-N-[2-chloro-4-(trifluoromethyl)phenyl]furan-2-carboxamide (PubChem CID 2193059) has the molecular formula C16H10BrClF3N3O2 and a molecular weight of 448.63 g/mol. Its IUPAC name is 5-[(4-bromopyrazol-1-yl)methyl]-N-[2-chloro-4-(trifluoromethyl)phenyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-[(4-bromopyrazol-1-yl)methyl]-N-[2-chloro-4-(trifluoromethyl)phenyl]furan-2-carboxamide
PubChem CID2193059
Molecular FormulaC16H10BrClF3N3O2
Molecular Weight448.63 g/mol
Exact Mass446.96
IUPAC Name5-[(4-bromopyrazol-1-yl)methyl]-N-[2-chloro-4-(trifluoromethyl)phenyl]furan-2-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1Cl)c1ccc(Cn2cc(Br)cn2)o1
InChIInChI=1S/C16H10BrClF3N3O2/c17-10-6-22-24(7-10)8-11-2-4-14(26-11)15(25)23-13-3-1-9(5-12(13)18)16(19,20)21/h1-7H,8H2,(H,23,25)
InChIKeyRPYXIGHDKIZJMB-UHFFFAOYSA-N
XLogP5.21
TPSA60.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.63
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromopyrazol-1-yl)methyl]-N-[2-chloro-4-(trifluoromethyl)phenyl]furan-2-carboxamide?
The IUPAC name of 5-[(4-bromopyrazol-1-yl)methyl]-N-[2-chloro-4-(trifluoromethyl)phenyl]furan-2-carboxamide (CID 2193059) is 5-[(4-bromopyrazol-1-yl)methyl]-N-[2-chloro-4-(trifluoromethyl)phenyl]furan-2-carboxamide.
What is the SMILES notation for 5-[(4-bromopyrazol-1-yl)methyl]-N-[2-chloro-4-(trifluoromethyl)phenyl]furan-2-carboxamide?
The canonical SMILES for 5-[(4-bromopyrazol-1-yl)methyl]-N-[2-chloro-4-(trifluoromethyl)phenyl]furan-2-carboxamide is O=C(Nc1ccc(C(F)(F)F)cc1Cl)c1ccc(Cn2cc(Br)cn2)o1.
What is the InChIKey of 5-[(4-bromopyrazol-1-yl)methyl]-N-[2-chloro-4-(trifluoromethyl)phenyl]furan-2-carboxamide?
The InChIKey is RPYXIGHDKIZJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrClF3N3O2/c17-10-6-22-24(7-10)8-11-2-4-14(26-11)15(25)23-13-3-1-9(5-12(13)18)16(19,20)21/h1-7H,8H2,(H,23,25).
What are the key properties of 5-[(4-bromopyrazol-1-yl)methyl]-N-[2-chloro-4-(trifluoromethyl)phenyl]furan-2-carboxamide?
5-[(4-bromopyrazol-1-yl)methyl]-N-[2-chloro-4-(trifluoromethyl)phenyl]furan-2-carboxamide has a molecular weight of 448.63 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromopyrazol-1-yl)methyl]-N-[2-chloro-4-(trifluoromethyl)phenyl]furan-2-carboxamide is sourced from PubChem (CID 2193059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).