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

C14H14BrF3N2O2 — CID 1111729

IUPAC(4-bromophenyl)-[(5S)-5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
SMILESCCCC1=NN(C(=O)c2ccc(Br)cc2)[C@@](O)(C(F)(F)F)C1
InChIInChI=1S/C14H14BrF3N2O2/c1-2-3-11-8-13(22,14(16,17)18)20(19-11)12(21)9-4-6-10(15)7-5-9/h4-7,22H,2-3,8H2,1H3/t13-/m0/s1
InChIKeyKRPNRYVLFLOHNN-ZDUSSCGKSA-N
MW379.18 g/mol
LogP3.70
Rot. Bonds3

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

(4-bromophenyl)-[(5S)-5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (PubChem CID 1111729) has the molecular formula C14H14BrF3N2O2 and a molecular weight of 379.18 g/mol. Its IUPAC name is (4-bromophenyl)-[(5S)-5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.

Molecular Properties

Compound Name(4-bromophenyl)-[(5S)-5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
PubChem CID1111729
Molecular FormulaC14H14BrF3N2O2
Molecular Weight379.18 g/mol
Exact Mass378.02
IUPAC Name(4-bromophenyl)-[(5S)-5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
SMILESCCCC1=NN(C(=O)c2ccc(Br)cc2)[C@@](O)(C(F)(F)F)C1
InChIInChI=1S/C14H14BrF3N2O2/c1-2-3-11-8-13(22,14(16,17)18)20(19-11)12(21)9-4-6-10(15)7-5-9/h4-7,22H,2-3,8H2,1H3/t13-/m0/s1
InChIKeyKRPNRYVLFLOHNN-ZDUSSCGKSA-N
XLogP3.70
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.18
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-[(5S)-5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The IUPAC name of (4-bromophenyl)-[(5S)-5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (CID 1111729) is (4-bromophenyl)-[(5S)-5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.
What is the SMILES notation for (4-bromophenyl)-[(5S)-5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The canonical SMILES for (4-bromophenyl)-[(5S)-5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is CCCC1=NN(C(=O)c2ccc(Br)cc2)[C@@](O)(C(F)(F)F)C1.
What is the InChIKey of (4-bromophenyl)-[(5S)-5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The InChIKey is KRPNRYVLFLOHNN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H14BrF3N2O2/c1-2-3-11-8-13(22,14(16,17)18)20(19-11)12(21)9-4-6-10(15)7-5-9/h4-7,22H,2-3,8H2,1H3/t13-/m0/s1.
What are the key properties of (4-bromophenyl)-[(5S)-5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
(4-bromophenyl)-[(5S)-5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone has a molecular weight of 379.18 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-[(5S)-5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is sourced from PubChem (CID 1111729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).