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

C14H12BrF3N2O2 — CID 40622435

IUPAC(2-bromophenyl)-[(5R)-3-cyclopropyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
SMILESO=C(c1ccccc1Br)N1N=C(C2CC2)C[C@@]1(O)C(F)(F)F
InChIInChI=1S/C14H12BrF3N2O2/c15-10-4-2-1-3-9(10)12(21)20-13(22,14(16,17)18)7-11(19-20)8-5-6-8/h1-4,8,22H,5-7H2/t13-/m1/s1
InChIKeySUDKRDRLPORRNX-CYBMUJFWSA-N
MW377.16 g/mol
LogP3.31
Rot. Bonds2

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

(2-bromophenyl)-[(5R)-3-cyclopropyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (PubChem CID 40622435) has the molecular formula C14H12BrF3N2O2 and a molecular weight of 377.16 g/mol. Its IUPAC name is (2-bromophenyl)-[(5R)-3-cyclopropyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.

Molecular Properties

Compound Name(2-bromophenyl)-[(5R)-3-cyclopropyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
PubChem CID40622435
Molecular FormulaC14H12BrF3N2O2
Molecular Weight377.16 g/mol
Exact Mass376.00
IUPAC Name(2-bromophenyl)-[(5R)-3-cyclopropyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
SMILESO=C(c1ccccc1Br)N1N=C(C2CC2)C[C@@]1(O)C(F)(F)F
InChIInChI=1S/C14H12BrF3N2O2/c15-10-4-2-1-3-9(10)12(21)20-13(22,14(16,17)18)7-11(19-20)8-5-6-8/h1-4,8,22H,5-7H2/t13-/m1/s1
InChIKeySUDKRDRLPORRNX-CYBMUJFWSA-N
XLogP3.31
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.16
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(5S)-3-cyclopropyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2,5-dichlorophenyl)methanone
CID 27520023
[(5R)-3-cyclopropyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-methylquinolin-4-yl)methanone
CID 1231790
(2-bromophenyl)-[5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 2917296
(2-bromophenyl)-[(5R)-5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 7117604
(4-chlorophenyl)-[3-cyclohexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 2881876
[(5R)-3-cyclohexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-hydroxyphenyl)methanone
CID 1364904
1-[(5S)-3-cyclohexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone
CID 94798233
[(5R)-3-cyclopropyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 1231719
[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-hydroxyphenyl)methanone
CID 578749
(2-aminophenyl)-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 693938
(2-bromophenyl)-[(5R)-5-hydroxy-5-phenyl-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 1118344
(2-bromophenyl)-[5-hydroxy-5-phenyl-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 3113611

Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl)-[(5R)-3-cyclopropyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The IUPAC name of (2-bromophenyl)-[(5R)-3-cyclopropyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (CID 40622435) is (2-bromophenyl)-[(5R)-3-cyclopropyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.
What is the SMILES notation for (2-bromophenyl)-[(5R)-3-cyclopropyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The canonical SMILES for (2-bromophenyl)-[(5R)-3-cyclopropyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is O=C(c1ccccc1Br)N1N=C(C2CC2)C[C@@]1(O)C(F)(F)F.
What is the InChIKey of (2-bromophenyl)-[(5R)-3-cyclopropyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The InChIKey is SUDKRDRLPORRNX-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H12BrF3N2O2/c15-10-4-2-1-3-9(10)12(21)20-13(22,14(16,17)18)7-11(19-20)8-5-6-8/h1-4,8,22H,5-7H2/t13-/m1/s1.
What are the key properties of (2-bromophenyl)-[(5R)-3-cyclopropyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
(2-bromophenyl)-[(5R)-3-cyclopropyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone has a molecular weight of 377.16 g/mol, XLogP of 3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl)-[(5R)-3-cyclopropyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is sourced from PubChem (CID 40622435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).