4-(3-bromo-5-propan-2-yl-1H-pyrazol-4-yl)-2-methylsulfonylpyrimidine

C11H13BrN4O2S — CID 101485891

IUPAC4-(3-bromo-5-propan-2-yl-1H-pyrazol-4-yl)-2-methylsulfonylpyrimidine
SMILESCC(C)c1[nH]nc(Br)c1-c1ccnc(S(C)(=O)=O)n1
InChIInChI=1S/C11H13BrN4O2S/c1-6(2)9-8(10(12)16-15-9)7-4-5-13-11(14-7)19(3,17)18/h4-6H,1-3H3,(H,15,16)
InChIKeyDIDNOCZSLHOBMI-UHFFFAOYSA-N
MW345.22 g/mol
LogP2.16
Rot. Bonds3

About 4-(3-bromo-5-propan-2-yl-1H-pyrazol-4-yl)-2-methylsulfonylpyrimidine

4-(3-bromo-5-propan-2-yl-1H-pyrazol-4-yl)-2-methylsulfonylpyrimidine (PubChem CID 101485891) has the molecular formula C11H13BrN4O2S and a molecular weight of 345.22 g/mol. Its IUPAC name is 4-(3-bromo-5-propan-2-yl-1H-pyrazol-4-yl)-2-methylsulfonylpyrimidine.

Molecular Properties

Compound Name4-(3-bromo-5-propan-2-yl-1H-pyrazol-4-yl)-2-methylsulfonylpyrimidine
PubChem CID101485891
Molecular FormulaC11H13BrN4O2S
Molecular Weight345.22 g/mol
Exact Mass343.99
IUPAC Name4-(3-bromo-5-propan-2-yl-1H-pyrazol-4-yl)-2-methylsulfonylpyrimidine
SMILESCC(C)c1[nH]nc(Br)c1-c1ccnc(S(C)(=O)=O)n1
InChIInChI=1S/C11H13BrN4O2S/c1-6(2)9-8(10(12)16-15-9)7-4-5-13-11(14-7)19(3,17)18/h4-6H,1-3H3,(H,15,16)
InChIKeyDIDNOCZSLHOBMI-UHFFFAOYSA-N
XLogP2.16
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.22
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-5-propan-2-yl-1H-pyrazol-4-yl)-2-methylsulfonylpyrimidine?
The IUPAC name of 4-(3-bromo-5-propan-2-yl-1H-pyrazol-4-yl)-2-methylsulfonylpyrimidine (CID 101485891) is 4-(3-bromo-5-propan-2-yl-1H-pyrazol-4-yl)-2-methylsulfonylpyrimidine.
What is the SMILES notation for 4-(3-bromo-5-propan-2-yl-1H-pyrazol-4-yl)-2-methylsulfonylpyrimidine?
The canonical SMILES for 4-(3-bromo-5-propan-2-yl-1H-pyrazol-4-yl)-2-methylsulfonylpyrimidine is CC(C)c1[nH]nc(Br)c1-c1ccnc(S(C)(=O)=O)n1.
What is the InChIKey of 4-(3-bromo-5-propan-2-yl-1H-pyrazol-4-yl)-2-methylsulfonylpyrimidine?
The InChIKey is DIDNOCZSLHOBMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN4O2S/c1-6(2)9-8(10(12)16-15-9)7-4-5-13-11(14-7)19(3,17)18/h4-6H,1-3H3,(H,15,16).
What are the key properties of 4-(3-bromo-5-propan-2-yl-1H-pyrazol-4-yl)-2-methylsulfonylpyrimidine?
4-(3-bromo-5-propan-2-yl-1H-pyrazol-4-yl)-2-methylsulfonylpyrimidine has a molecular weight of 345.22 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-5-propan-2-yl-1H-pyrazol-4-yl)-2-methylsulfonylpyrimidine is sourced from PubChem (CID 101485891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).