(4-bromophenyl)-(5-tert-butyl-5-hydroxy-3-methyl-4H-pyrazol-1-yl)methanone

C15H19BrN2O2 — CID 3113631

IUPAC(4-bromophenyl)-(5-tert-butyl-5-hydroxy-3-methyl-4H-pyrazol-1-yl)methanone
SMILESCC1=NN(C(=O)c2ccc(Br)cc2)C(O)(C(C)(C)C)C1
InChIInChI=1S/C15H19BrN2O2/c1-10-9-15(20,14(2,3)4)18(17-10)13(19)11-5-7-12(16)8-6-11/h5-8,20H,9H2,1-4H3
InChIKeyBRLOMZGHAMVPBM-UHFFFAOYSA-N
MW339.23 g/mol
LogP3.41
Rot. Bonds1

About (4-bromophenyl)-(5-tert-butyl-5-hydroxy-3-methyl-4H-pyrazol-1-yl)methanone

(4-bromophenyl)-(5-tert-butyl-5-hydroxy-3-methyl-4H-pyrazol-1-yl)methanone (PubChem CID 3113631) has the molecular formula C15H19BrN2O2 and a molecular weight of 339.23 g/mol. Its IUPAC name is (4-bromophenyl)-(5-tert-butyl-5-hydroxy-3-methyl-4H-pyrazol-1-yl)methanone.

Molecular Properties

Compound Name(4-bromophenyl)-(5-tert-butyl-5-hydroxy-3-methyl-4H-pyrazol-1-yl)methanone
PubChem CID3113631
Molecular FormulaC15H19BrN2O2
Molecular Weight339.23 g/mol
Exact Mass338.06
IUPAC Name(4-bromophenyl)-(5-tert-butyl-5-hydroxy-3-methyl-4H-pyrazol-1-yl)methanone
SMILESCC1=NN(C(=O)c2ccc(Br)cc2)C(O)(C(C)(C)C)C1
InChIInChI=1S/C15H19BrN2O2/c1-10-9-15(20,14(2,3)4)18(17-10)13(19)11-5-7-12(16)8-6-11/h5-8,20H,9H2,1-4H3
InChIKeyBRLOMZGHAMVPBM-UHFFFAOYSA-N
XLogP3.41
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.23
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-(5-tert-butyl-5-hydroxy-3-methyl-4H-pyrazol-1-yl)methanone?
The IUPAC name of (4-bromophenyl)-(5-tert-butyl-5-hydroxy-3-methyl-4H-pyrazol-1-yl)methanone (CID 3113631) is (4-bromophenyl)-(5-tert-butyl-5-hydroxy-3-methyl-4H-pyrazol-1-yl)methanone.
What is the SMILES notation for (4-bromophenyl)-(5-tert-butyl-5-hydroxy-3-methyl-4H-pyrazol-1-yl)methanone?
The canonical SMILES for (4-bromophenyl)-(5-tert-butyl-5-hydroxy-3-methyl-4H-pyrazol-1-yl)methanone is CC1=NN(C(=O)c2ccc(Br)cc2)C(O)(C(C)(C)C)C1.
What is the InChIKey of (4-bromophenyl)-(5-tert-butyl-5-hydroxy-3-methyl-4H-pyrazol-1-yl)methanone?
The InChIKey is BRLOMZGHAMVPBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O2/c1-10-9-15(20,14(2,3)4)18(17-10)13(19)11-5-7-12(16)8-6-11/h5-8,20H,9H2,1-4H3.
What are the key properties of (4-bromophenyl)-(5-tert-butyl-5-hydroxy-3-methyl-4H-pyrazol-1-yl)methanone?
(4-bromophenyl)-(5-tert-butyl-5-hydroxy-3-methyl-4H-pyrazol-1-yl)methanone has a molecular weight of 339.23 g/mol, XLogP of 3.41, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-(5-tert-butyl-5-hydroxy-3-methyl-4H-pyrazol-1-yl)methanone is sourced from PubChem (CID 3113631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).