(4-bromophenyl)-[3-ethyl-5-hydroxy-5-(4-methylphenyl)-4H-pyrazol-1-yl]methanone

C19H19BrN2O2 — CID 3113616

IUPAC(4-bromophenyl)-[3-ethyl-5-hydroxy-5-(4-methylphenyl)-4H-pyrazol-1-yl]methanone
SMILESCCC1=NN(C(=O)c2ccc(Br)cc2)C(O)(c2ccc(C)cc2)C1
InChIInChI=1S/C19H19BrN2O2/c1-3-17-12-19(24,15-8-4-13(2)5-9-15)22(21-17)18(23)14-6-10-16(20)11-7-14/h4-11,24H,3,12H2,1-2H3
InChIKeyRGTFGGNSTXCLLS-UHFFFAOYSA-N
MW387.28 g/mol
LogP4.21
Rot. Bonds3

About (4-bromophenyl)-[3-ethyl-5-hydroxy-5-(4-methylphenyl)-4H-pyrazol-1-yl]methanone

(4-bromophenyl)-[3-ethyl-5-hydroxy-5-(4-methylphenyl)-4H-pyrazol-1-yl]methanone (PubChem CID 3113616) has the molecular formula C19H19BrN2O2 and a molecular weight of 387.28 g/mol. Its IUPAC name is (4-bromophenyl)-[3-ethyl-5-hydroxy-5-(4-methylphenyl)-4H-pyrazol-1-yl]methanone.

Molecular Properties

Compound Name(4-bromophenyl)-[3-ethyl-5-hydroxy-5-(4-methylphenyl)-4H-pyrazol-1-yl]methanone
PubChem CID3113616
Molecular FormulaC19H19BrN2O2
Molecular Weight387.28 g/mol
Exact Mass386.06
IUPAC Name(4-bromophenyl)-[3-ethyl-5-hydroxy-5-(4-methylphenyl)-4H-pyrazol-1-yl]methanone
SMILESCCC1=NN(C(=O)c2ccc(Br)cc2)C(O)(c2ccc(C)cc2)C1
InChIInChI=1S/C19H19BrN2O2/c1-3-17-12-19(24,15-8-4-13(2)5-9-15)22(21-17)18(23)14-6-10-16(20)11-7-14/h4-11,24H,3,12H2,1-2H3
InChIKeyRGTFGGNSTXCLLS-UHFFFAOYSA-N
XLogP4.21
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.28
LogP ≤ 54.21
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-(4-methylphenyl)-4H-pyrazol-1-yl]methanone?
The IUPAC name of (4-bromophenyl)-[3-ethyl-5-hydroxy-5-(4-methylphenyl)-4H-pyrazol-1-yl]methanone (CID 3113616) is (4-bromophenyl)-[3-ethyl-5-hydroxy-5-(4-methylphenyl)-4H-pyrazol-1-yl]methanone.
What is the SMILES notation for (4-bromophenyl)-[3-ethyl-5-hydroxy-5-(4-methylphenyl)-4H-pyrazol-1-yl]methanone?
The canonical SMILES for (4-bromophenyl)-[3-ethyl-5-hydroxy-5-(4-methylphenyl)-4H-pyrazol-1-yl]methanone is CCC1=NN(C(=O)c2ccc(Br)cc2)C(O)(c2ccc(C)cc2)C1.
What is the InChIKey of (4-bromophenyl)-[3-ethyl-5-hydroxy-5-(4-methylphenyl)-4H-pyrazol-1-yl]methanone?
The InChIKey is RGTFGGNSTXCLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O2/c1-3-17-12-19(24,15-8-4-13(2)5-9-15)22(21-17)18(23)14-6-10-16(20)11-7-14/h4-11,24H,3,12H2,1-2H3.
What are the key properties of (4-bromophenyl)-[3-ethyl-5-hydroxy-5-(4-methylphenyl)-4H-pyrazol-1-yl]methanone?
(4-bromophenyl)-[3-ethyl-5-hydroxy-5-(4-methylphenyl)-4H-pyrazol-1-yl]methanone has a molecular weight of 387.28 g/mol, XLogP of 4.21, 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-(4-methylphenyl)-4H-pyrazol-1-yl]methanone is sourced from PubChem (CID 3113616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).