(2-bromophenyl)-[5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone

C15H16BrF3N2O2 — CID 2917296

IUPAC(2-bromophenyl)-[5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
SMILESCC(C)CC1=NN(C(=O)c2ccccc2Br)C(O)(C(F)(F)F)C1
InChIInChI=1S/C15H16BrF3N2O2/c1-9(2)7-10-8-14(23,15(17,18)19)21(20-10)13(22)11-5-3-4-6-12(11)16/h3-6,9,23H,7-8H2,1-2H3
InChIKeyHFIXXILDTMJBLW-UHFFFAOYSA-N
MW393.20 g/mol
LogP3.95
Rot. Bonds3

About (2-bromophenyl)-[5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone

(2-bromophenyl)-[5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (PubChem CID 2917296) has the molecular formula C15H16BrF3N2O2 and a molecular weight of 393.20 g/mol. Its IUPAC name is (2-bromophenyl)-[5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.

Molecular Properties

Compound Name(2-bromophenyl)-[5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
PubChem CID2917296
Molecular FormulaC15H16BrF3N2O2
Molecular Weight393.20 g/mol
Exact Mass392.03
IUPAC Name(2-bromophenyl)-[5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
SMILESCC(C)CC1=NN(C(=O)c2ccccc2Br)C(O)(C(F)(F)F)C1
InChIInChI=1S/C15H16BrF3N2O2/c1-9(2)7-10-8-14(23,15(17,18)19)21(20-10)13(22)11-5-3-4-6-12(11)16/h3-6,9,23H,7-8H2,1-2H3
InChIKeyHFIXXILDTMJBLW-UHFFFAOYSA-N
XLogP3.95
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.20
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl)-[5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The IUPAC name of (2-bromophenyl)-[5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (CID 2917296) is (2-bromophenyl)-[5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.
What is the SMILES notation for (2-bromophenyl)-[5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The canonical SMILES for (2-bromophenyl)-[5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is CC(C)CC1=NN(C(=O)c2ccccc2Br)C(O)(C(F)(F)F)C1.
What is the InChIKey of (2-bromophenyl)-[5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The InChIKey is HFIXXILDTMJBLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrF3N2O2/c1-9(2)7-10-8-14(23,15(17,18)19)21(20-10)13(22)11-5-3-4-6-12(11)16/h3-6,9,23H,7-8H2,1-2H3.
What are the key properties of (2-bromophenyl)-[5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
(2-bromophenyl)-[5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone has a molecular weight of 393.20 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl)-[5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is sourced from PubChem (CID 2917296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).