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

C12H10BrF3N2O2 — CID 1097285

IUPAC(3-bromophenyl)-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
SMILESCC1=NN(C(=O)c2cccc(Br)c2)[C@@](O)(C(F)(F)F)C1
InChIInChI=1S/C12H10BrF3N2O2/c1-7-6-11(20,12(14,15)16)18(17-7)10(19)8-3-2-4-9(13)5-8/h2-5,20H,6H2,1H3/t11-/m0/s1
InChIKeyJNYGDGHCLQSDSV-NSHDSACASA-N
MW351.12 g/mol
LogP2.92
Rot. Bonds1

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

(3-bromophenyl)-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (PubChem CID 1097285) has the molecular formula C12H10BrF3N2O2 and a molecular weight of 351.12 g/mol. Its IUPAC name is (3-bromophenyl)-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.

Molecular Properties

Compound Name(3-bromophenyl)-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
PubChem CID1097285
Molecular FormulaC12H10BrF3N2O2
Molecular Weight351.12 g/mol
Exact Mass349.99
IUPAC Name(3-bromophenyl)-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
SMILESCC1=NN(C(=O)c2cccc(Br)c2)[C@@](O)(C(F)(F)F)C1
InChIInChI=1S/C12H10BrF3N2O2/c1-7-6-11(20,12(14,15)16)18(17-7)10(19)8-3-2-4-9(13)5-8/h2-5,20H,6H2,1H3/t11-/m0/s1
InChIKeyJNYGDGHCLQSDSV-NSHDSACASA-N
XLogP2.92
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.12
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-bromophenyl)-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 2869190
(3-bromophenyl)-[(5R)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 1366568
[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-propoxyphenyl)methanone
CID 5070158
[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodophenyl)methanone
CID 615660
[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-hydroxyphenyl)methanone
CID 578749
(3-hydroxyphenyl)-[(5S)-5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 713974
[(5R)-5-hydroxy-3-methyl-5-(1,1,2,2,2-pentafluoroethyl)-4H-pyrazol-1-yl]-phenylmethanone
CID 126009084
[5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methylphenyl)methanone
CID 17088010
(3-bromophenyl)-[(5R)-5-hydroxy-3-methyl-5-(4-nitrophenyl)-4H-pyrazol-1-yl]methanone
CID 40513548
1-[(5R)-3-(3-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
CID 1354969
[(5R)-5-hydroxy-3-pentyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methylphenyl)methanone
CID 7409662
ethyl (5S)-1-(3-bromobenzoyl)-5-tert-butyl-5-hydroxy-4H-pyrazole-3-carboxylate
CID 1355008

Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The IUPAC name of (3-bromophenyl)-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (CID 1097285) is (3-bromophenyl)-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.
What is the SMILES notation for (3-bromophenyl)-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The canonical SMILES for (3-bromophenyl)-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is CC1=NN(C(=O)c2cccc(Br)c2)[C@@](O)(C(F)(F)F)C1.
What is the InChIKey of (3-bromophenyl)-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The InChIKey is JNYGDGHCLQSDSV-NSHDSACASA-N. The full InChI is InChI=1S/C12H10BrF3N2O2/c1-7-6-11(20,12(14,15)16)18(17-7)10(19)8-3-2-4-9(13)5-8/h2-5,20H,6H2,1H3/t11-/m0/s1.
What are the key properties of (3-bromophenyl)-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
(3-bromophenyl)-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone has a molecular weight of 351.12 g/mol, XLogP of 2.92, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl)-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is sourced from PubChem (CID 1097285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).