1-[(5R)-5-(4-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-methylpropan-1-one

C14H17BrN2O2 — CID 713945

IUPAC1-[(5R)-5-(4-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-methylpropan-1-one
SMILESCC1=NN(C(=O)C(C)C)[C@](O)(c2ccc(Br)cc2)C1
InChIInChI=1S/C14H17BrN2O2/c1-9(2)13(18)17-14(19,8-10(3)16-17)11-4-6-12(15)7-5-11/h4-7,9,19H,8H2,1-3H3/t14-/m1/s1
InChIKeyRSMMIOMJVUYICO-CQSZACIVSA-N
MW325.21 g/mol
LogP2.86
Rot. Bonds2

About 1-[(5R)-5-(4-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-methylpropan-1-one

1-[(5R)-5-(4-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-methylpropan-1-one (PubChem CID 713945) has the molecular formula C14H17BrN2O2 and a molecular weight of 325.21 g/mol. Its IUPAC name is 1-[(5R)-5-(4-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(5R)-5-(4-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-methylpropan-1-one
PubChem CID713945
Molecular FormulaC14H17BrN2O2
Molecular Weight325.21 g/mol
Exact Mass324.05
IUPAC Name1-[(5R)-5-(4-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-methylpropan-1-one
SMILESCC1=NN(C(=O)C(C)C)[C@](O)(c2ccc(Br)cc2)C1
InChIInChI=1S/C14H17BrN2O2/c1-9(2)13(18)17-14(19,8-10(3)16-17)11-4-6-12(15)7-5-11/h4-7,9,19H,8H2,1-3H3/t14-/m1/s1
InChIKeyRSMMIOMJVUYICO-CQSZACIVSA-N
XLogP2.86
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.21
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(5R)-5-(4-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[(5R)-5-(4-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-methylpropan-1-one (CID 713945) is 1-[(5R)-5-(4-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[(5R)-5-(4-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[(5R)-5-(4-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-methylpropan-1-one is CC1=NN(C(=O)C(C)C)[C@](O)(c2ccc(Br)cc2)C1.
What is the InChIKey of 1-[(5R)-5-(4-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-methylpropan-1-one?
The InChIKey is RSMMIOMJVUYICO-CQSZACIVSA-N. The full InChI is InChI=1S/C14H17BrN2O2/c1-9(2)13(18)17-14(19,8-10(3)16-17)11-4-6-12(15)7-5-11/h4-7,9,19H,8H2,1-3H3/t14-/m1/s1.
What are the key properties of 1-[(5R)-5-(4-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-methylpropan-1-one?
1-[(5R)-5-(4-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-methylpropan-1-one has a molecular weight of 325.21 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5R)-5-(4-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 713945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).