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

C15H16BrF3N2O2 — CID 46741842

IUPAC(3-bromophenyl)-[3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
SMILESCCCCC1=NN(C(=O)c2cccc(Br)c2)C(O)(C(F)(F)F)C1
InChIInChI=1S/C15H16BrF3N2O2/c1-2-3-7-12-9-14(23,15(17,18)19)21(20-12)13(22)10-5-4-6-11(16)8-10/h4-6,8,23H,2-3,7,9H2,1H3
InChIKeyXPYXFVNJNIVCRY-UHFFFAOYSA-N
MW393.20 g/mol
LogP4.09
Rot. Bonds4

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

(3-bromophenyl)-[3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (PubChem CID 46741842) has the molecular formula C15H16BrF3N2O2 and a molecular weight of 393.20 g/mol. Its IUPAC name is (3-bromophenyl)-[3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.

Molecular Properties

Compound Name(3-bromophenyl)-[3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
PubChem CID46741842
Molecular FormulaC15H16BrF3N2O2
Molecular Weight393.20 g/mol
Exact Mass392.03
IUPAC Name(3-bromophenyl)-[3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
SMILESCCCCC1=NN(C(=O)c2cccc(Br)c2)C(O)(C(F)(F)F)C1
InChIInChI=1S/C15H16BrF3N2O2/c1-2-3-7-12-9-14(23,15(17,18)19)21(20-12)13(22)10-5-4-6-11(16)8-10/h4-6,8,23H,2-3,7,9H2,1H3
InChIKeyXPYXFVNJNIVCRY-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 (3-bromophenyl)-[3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The IUPAC name of (3-bromophenyl)-[3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (CID 46741842) is (3-bromophenyl)-[3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.
What is the SMILES notation for (3-bromophenyl)-[3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The canonical SMILES for (3-bromophenyl)-[3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is CCCCC1=NN(C(=O)c2cccc(Br)c2)C(O)(C(F)(F)F)C1.
What is the InChIKey of (3-bromophenyl)-[3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The InChIKey is XPYXFVNJNIVCRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrF3N2O2/c1-2-3-7-12-9-14(23,15(17,18)19)21(20-12)13(22)10-5-4-6-11(16)8-10/h4-6,8,23H,2-3,7,9H2,1H3.
What are the key properties of (3-bromophenyl)-[3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
(3-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 (3-bromophenyl)-[3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is sourced from PubChem (CID 46741842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).