1-[5-(4-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-4-phenylbutan-1-one

C20H21BrN2O2 — CID 2884702

IUPAC1-[5-(4-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-4-phenylbutan-1-one
SMILESCC1=NN(C(=O)CCCc2ccccc2)C(O)(c2ccc(Br)cc2)C1
InChIInChI=1S/C20H21BrN2O2/c1-15-14-20(25,17-10-12-18(21)13-11-17)23(22-15)19(24)9-5-8-16-6-3-2-4-7-16/h2-4,6-7,10-13,25H,5,8-9,14H2,1H3
InChIKeyMGOGGLHVARFXBP-UHFFFAOYSA-N
MW401.30 g/mol
LogP4.23
Rot. Bonds5

About 1-[5-(4-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-4-phenylbutan-1-one

1-[5-(4-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-4-phenylbutan-1-one (PubChem CID 2884702) has the molecular formula C20H21BrN2O2 and a molecular weight of 401.30 g/mol. Its IUPAC name is 1-[5-(4-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-4-phenylbutan-1-one.

Molecular Properties

Compound Name1-[5-(4-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-4-phenylbutan-1-one
PubChem CID2884702
Molecular FormulaC20H21BrN2O2
Molecular Weight401.30 g/mol
Exact Mass400.08
IUPAC Name1-[5-(4-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-4-phenylbutan-1-one
SMILESCC1=NN(C(=O)CCCc2ccccc2)C(O)(c2ccc(Br)cc2)C1
InChIInChI=1S/C20H21BrN2O2/c1-15-14-20(25,17-10-12-18(21)13-11-17)23(22-15)19(24)9-5-8-16-6-3-2-4-7-16/h2-4,6-7,10-13,25H,5,8-9,14H2,1H3
InChIKeyMGOGGLHVARFXBP-UHFFFAOYSA-N
XLogP4.23
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.30
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-4-phenylbutan-1-one?
The IUPAC name of 1-[5-(4-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-4-phenylbutan-1-one (CID 2884702) is 1-[5-(4-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-4-phenylbutan-1-one.
What is the SMILES notation for 1-[5-(4-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-4-phenylbutan-1-one?
The canonical SMILES for 1-[5-(4-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-4-phenylbutan-1-one is CC1=NN(C(=O)CCCc2ccccc2)C(O)(c2ccc(Br)cc2)C1.
What is the InChIKey of 1-[5-(4-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-4-phenylbutan-1-one?
The InChIKey is MGOGGLHVARFXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O2/c1-15-14-20(25,17-10-12-18(21)13-11-17)23(22-15)19(24)9-5-8-16-6-3-2-4-7-16/h2-4,6-7,10-13,25H,5,8-9,14H2,1H3.
What are the key properties of 1-[5-(4-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-4-phenylbutan-1-one?
1-[5-(4-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-4-phenylbutan-1-one has a molecular weight of 401.30 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-4-phenylbutan-1-one is sourced from PubChem (CID 2884702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).