(4-bromophenyl)-[3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone

C15H16BrF3N2O2 — CID 3826563

IUPAC(4-bromophenyl)-[3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
SMILESCCCCC1=NN(C(=O)c2ccc(Br)cc2)C(O)(C(F)(F)F)C1
InChIInChI=1S/C15H16BrF3N2O2/c1-2-3-4-12-9-14(23,15(17,18)19)21(20-12)13(22)10-5-7-11(16)8-6-10/h5-8,23H,2-4,9H2,1H3
InChIKeyWMCOPIUGIDPNND-UHFFFAOYSA-N
MW393.20 g/mol
LogP4.09
Rot. Bonds4

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

(4-bromophenyl)-[3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (PubChem CID 3826563) has the molecular formula C15H16BrF3N2O2 and a molecular weight of 393.20 g/mol. Its IUPAC name is (4-bromophenyl)-[3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.

Molecular Properties

Compound Name(4-bromophenyl)-[3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
PubChem CID3826563
Molecular FormulaC15H16BrF3N2O2
Molecular Weight393.20 g/mol
Exact Mass392.03
IUPAC Name(4-bromophenyl)-[3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
SMILESCCCCC1=NN(C(=O)c2ccc(Br)cc2)C(O)(C(F)(F)F)C1
InChIInChI=1S/C15H16BrF3N2O2/c1-2-3-4-12-9-14(23,15(17,18)19)21(20-12)13(22)10-5-7-11(16)8-6-10/h5-8,23H,2-4,9H2,1H3
InChIKeyWMCOPIUGIDPNND-UHFFFAOYSA-N
XLogP4.09
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.20
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-[3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The IUPAC name of (4-bromophenyl)-[3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (CID 3826563) is (4-bromophenyl)-[3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.
What is the SMILES notation for (4-bromophenyl)-[3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The canonical SMILES for (4-bromophenyl)-[3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is CCCCC1=NN(C(=O)c2ccc(Br)cc2)C(O)(C(F)(F)F)C1.
What is the InChIKey of (4-bromophenyl)-[3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The InChIKey is WMCOPIUGIDPNND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrF3N2O2/c1-2-3-4-12-9-14(23,15(17,18)19)21(20-12)13(22)10-5-7-11(16)8-6-10/h5-8,23H,2-4,9H2,1H3.
What are the key properties of (4-bromophenyl)-[3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
(4-bromophenyl)-[3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone has a molecular weight of 393.20 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-[3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is sourced from PubChem (CID 3826563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).