N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-(trifluoromethyl)benzamide

C18H13BrF3N3O — CID 27831460

IUPACN-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccnn1Cc1ccc(Br)cc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H13BrF3N3O/c19-15-6-4-12(5-7-15)11-25-16(8-9-23-25)24-17(26)13-2-1-3-14(10-13)18(20,21)22/h1-10H,11H2,(H,24,26)
InChIKeyXRRURBOTQGKHNR-UHFFFAOYSA-N
MW424.22 g/mol
LogP4.97
Rot. Bonds4

About N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-(trifluoromethyl)benzamide

N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-(trifluoromethyl)benzamide (PubChem CID 27831460) has the molecular formula C18H13BrF3N3O and a molecular weight of 424.22 g/mol. Its IUPAC name is N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-(trifluoromethyl)benzamide
PubChem CID27831460
Molecular FormulaC18H13BrF3N3O
Molecular Weight424.22 g/mol
Exact Mass423.02
IUPAC NameN-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccnn1Cc1ccc(Br)cc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H13BrF3N3O/c19-15-6-4-12(5-7-15)11-25-16(8-9-23-25)24-17(26)13-2-1-3-14(10-13)18(20,21)22/h1-10H,11H2,(H,24,26)
InChIKeyXRRURBOTQGKHNR-UHFFFAOYSA-N
XLogP4.97
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.22
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-(trifluoromethyl)benzamide (CID 27831460) is N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-(trifluoromethyl)benzamide is O=C(Nc1ccnn1Cc1ccc(Br)cc1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is XRRURBOTQGKHNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrF3N3O/c19-15-6-4-12(5-7-15)11-25-16(8-9-23-25)24-17(26)13-2-1-3-14(10-13)18(20,21)22/h1-10H,11H2,(H,24,26).
What are the key properties of N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-(trifluoromethyl)benzamide?
N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 424.22 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 27831460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).