(4-bromophenyl)-(3-ethyl-5-hydroxy-5-phenyl-4H-pyrazol-1-yl)methanone

C18H17BrN2O2 — CID 3107190

IUPAC(4-bromophenyl)-(3-ethyl-5-hydroxy-5-phenyl-4H-pyrazol-1-yl)methanone
SMILESCCC1=NN(C(=O)c2ccc(Br)cc2)C(O)(c2ccccc2)C1
InChIInChI=1S/C18H17BrN2O2/c1-2-16-12-18(23,14-6-4-3-5-7-14)21(20-16)17(22)13-8-10-15(19)11-9-13/h3-11,23H,2,12H2,1H3
InChIKeyYLCRFCDISJJJSZ-UHFFFAOYSA-N
MW373.25 g/mol
LogP3.91
Rot. Bonds3

About (4-bromophenyl)-(3-ethyl-5-hydroxy-5-phenyl-4H-pyrazol-1-yl)methanone

(4-bromophenyl)-(3-ethyl-5-hydroxy-5-phenyl-4H-pyrazol-1-yl)methanone (PubChem CID 3107190) has the molecular formula C18H17BrN2O2 and a molecular weight of 373.25 g/mol. Its IUPAC name is (4-bromophenyl)-(3-ethyl-5-hydroxy-5-phenyl-4H-pyrazol-1-yl)methanone.

Molecular Properties

Compound Name(4-bromophenyl)-(3-ethyl-5-hydroxy-5-phenyl-4H-pyrazol-1-yl)methanone
PubChem CID3107190
Molecular FormulaC18H17BrN2O2
Molecular Weight373.25 g/mol
Exact Mass372.05
IUPAC Name(4-bromophenyl)-(3-ethyl-5-hydroxy-5-phenyl-4H-pyrazol-1-yl)methanone
SMILESCCC1=NN(C(=O)c2ccc(Br)cc2)C(O)(c2ccccc2)C1
InChIInChI=1S/C18H17BrN2O2/c1-2-16-12-18(23,14-6-4-3-5-7-14)21(20-16)17(22)13-8-10-15(19)11-9-13/h3-11,23H,2,12H2,1H3
InChIKeyYLCRFCDISJJJSZ-UHFFFAOYSA-N
XLogP3.91
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.25
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-(3-ethyl-5-hydroxy-5-phenyl-4H-pyrazol-1-yl)methanone?
The IUPAC name of (4-bromophenyl)-(3-ethyl-5-hydroxy-5-phenyl-4H-pyrazol-1-yl)methanone (CID 3107190) is (4-bromophenyl)-(3-ethyl-5-hydroxy-5-phenyl-4H-pyrazol-1-yl)methanone.
What is the SMILES notation for (4-bromophenyl)-(3-ethyl-5-hydroxy-5-phenyl-4H-pyrazol-1-yl)methanone?
The canonical SMILES for (4-bromophenyl)-(3-ethyl-5-hydroxy-5-phenyl-4H-pyrazol-1-yl)methanone is CCC1=NN(C(=O)c2ccc(Br)cc2)C(O)(c2ccccc2)C1.
What is the InChIKey of (4-bromophenyl)-(3-ethyl-5-hydroxy-5-phenyl-4H-pyrazol-1-yl)methanone?
The InChIKey is YLCRFCDISJJJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O2/c1-2-16-12-18(23,14-6-4-3-5-7-14)21(20-16)17(22)13-8-10-15(19)11-9-13/h3-11,23H,2,12H2,1H3.
What are the key properties of (4-bromophenyl)-(3-ethyl-5-hydroxy-5-phenyl-4H-pyrazol-1-yl)methanone?
(4-bromophenyl)-(3-ethyl-5-hydroxy-5-phenyl-4H-pyrazol-1-yl)methanone has a molecular weight of 373.25 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-(3-ethyl-5-hydroxy-5-phenyl-4H-pyrazol-1-yl)methanone is sourced from PubChem (CID 3107190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).