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

C15H16BrF3N2O2 — CID 2052785

IUPAC(2-bromophenyl)-[(3S)-3-hydroxy-5-(2-methylpropyl)-3-(trifluoromethyl)-1H-pyrazol-2-yl]methanone
SMILESCC(C)CC1=C[C@](O)(C(F)(F)F)N(C(=O)c2ccccc2Br)N1
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/h3-6,8-9,20,23H,7H2,1-2H3/t14-/m0/s1
InChIKeyWRLBQWJZXOKXII-AWEZNQCLSA-N
MW393.20 g/mol
LogP3.59
Rot. Bonds3

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

(2-bromophenyl)-[(3S)-3-hydroxy-5-(2-methylpropyl)-3-(trifluoromethyl)-1H-pyrazol-2-yl]methanone (PubChem CID 2052785) has the molecular formula C15H16BrF3N2O2 and a molecular weight of 393.20 g/mol. Its IUPAC name is (2-bromophenyl)-[(3S)-3-hydroxy-5-(2-methylpropyl)-3-(trifluoromethyl)-1H-pyrazol-2-yl]methanone.

Molecular Properties

Compound Name(2-bromophenyl)-[(3S)-3-hydroxy-5-(2-methylpropyl)-3-(trifluoromethyl)-1H-pyrazol-2-yl]methanone
PubChem CID2052785
Molecular FormulaC15H16BrF3N2O2
Molecular Weight393.20 g/mol
Exact Mass392.03
IUPAC Name(2-bromophenyl)-[(3S)-3-hydroxy-5-(2-methylpropyl)-3-(trifluoromethyl)-1H-pyrazol-2-yl]methanone
SMILESCC(C)CC1=C[C@](O)(C(F)(F)F)N(C(=O)c2ccccc2Br)N1
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/h3-6,8-9,20,23H,7H2,1-2H3/t14-/m0/s1
InChIKeyWRLBQWJZXOKXII-AWEZNQCLSA-N
XLogP3.59
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.20
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[(3R)-3-hydroxy-5-(3-methylbutyl)-3-(trifluoromethyl)-1H-pyrazol-2-yl]-(2-hydroxyphenyl)methanone
CID 2467314
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(2-bromophenyl)-[(5R)-5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 7117604
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Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl)-[(3S)-3-hydroxy-5-(2-methylpropyl)-3-(trifluoromethyl)-1H-pyrazol-2-yl]methanone?
The IUPAC name of (2-bromophenyl)-[(3S)-3-hydroxy-5-(2-methylpropyl)-3-(trifluoromethyl)-1H-pyrazol-2-yl]methanone (CID 2052785) is (2-bromophenyl)-[(3S)-3-hydroxy-5-(2-methylpropyl)-3-(trifluoromethyl)-1H-pyrazol-2-yl]methanone.
What is the SMILES notation for (2-bromophenyl)-[(3S)-3-hydroxy-5-(2-methylpropyl)-3-(trifluoromethyl)-1H-pyrazol-2-yl]methanone?
The canonical SMILES for (2-bromophenyl)-[(3S)-3-hydroxy-5-(2-methylpropyl)-3-(trifluoromethyl)-1H-pyrazol-2-yl]methanone is CC(C)CC1=C[C@](O)(C(F)(F)F)N(C(=O)c2ccccc2Br)N1.
What is the InChIKey of (2-bromophenyl)-[(3S)-3-hydroxy-5-(2-methylpropyl)-3-(trifluoromethyl)-1H-pyrazol-2-yl]methanone?
The InChIKey is WRLBQWJZXOKXII-AWEZNQCLSA-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/h3-6,8-9,20,23H,7H2,1-2H3/t14-/m0/s1.
What are the key properties of (2-bromophenyl)-[(3S)-3-hydroxy-5-(2-methylpropyl)-3-(trifluoromethyl)-1H-pyrazol-2-yl]methanone?
(2-bromophenyl)-[(3S)-3-hydroxy-5-(2-methylpropyl)-3-(trifluoromethyl)-1H-pyrazol-2-yl]methanone has a molecular weight of 393.20 g/mol, XLogP of 3.59, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl)-[(3S)-3-hydroxy-5-(2-methylpropyl)-3-(trifluoromethyl)-1H-pyrazol-2-yl]methanone is sourced from PubChem (CID 2052785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).