[3-(3-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-4-ylmethanone

C16H11BrF3N3O2 — CID 2916694

IUPAC[3-(3-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)N1N=C(c2cccc(Br)c2)CC1(O)C(F)(F)F
InChIInChI=1S/C16H11BrF3N3O2/c17-12-3-1-2-11(8-12)13-9-15(25,16(18,19)20)23(22-13)14(24)10-4-6-21-7-5-10/h1-8,25H,9H2
InChIKeySXLVHDOZUVZHAU-UHFFFAOYSA-N
MW414.18 g/mol
LogP3.35
Rot. Bonds2

About [3-(3-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-4-ylmethanone

[3-(3-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-4-ylmethanone (PubChem CID 2916694) has the molecular formula C16H11BrF3N3O2 and a molecular weight of 414.18 g/mol. Its IUPAC name is [3-(3-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[3-(3-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-4-ylmethanone
PubChem CID2916694
Molecular FormulaC16H11BrF3N3O2
Molecular Weight414.18 g/mol
Exact Mass413.00
IUPAC Name[3-(3-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)N1N=C(c2cccc(Br)c2)CC1(O)C(F)(F)F
InChIInChI=1S/C16H11BrF3N3O2/c17-12-3-1-2-11(8-12)13-9-15(25,16(18,19)20)23(22-13)14(24)10-4-6-21-7-5-10/h1-8,25H,9H2
InChIKeySXLVHDOZUVZHAU-UHFFFAOYSA-N
XLogP3.35
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.18
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(3-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-4-ylmethanone?
The IUPAC name of [3-(3-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-4-ylmethanone (CID 2916694) is [3-(3-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-4-ylmethanone.
What is the SMILES notation for [3-(3-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-4-ylmethanone?
The canonical SMILES for [3-(3-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-4-ylmethanone is O=C(c1ccncc1)N1N=C(c2cccc(Br)c2)CC1(O)C(F)(F)F.
What is the InChIKey of [3-(3-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-4-ylmethanone?
The InChIKey is SXLVHDOZUVZHAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrF3N3O2/c17-12-3-1-2-11(8-12)13-9-15(25,16(18,19)20)23(22-13)14(24)10-4-6-21-7-5-10/h1-8,25H,9H2.
What are the key properties of [3-(3-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-4-ylmethanone?
[3-(3-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-4-ylmethanone has a molecular weight of 414.18 g/mol, XLogP of 3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 2916694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).