[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-bromo-1-methylpyrazol-5-yl)methanone

C10H9BrF4N4O2 — CID 1233750

IUPAC[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-bromo-1-methylpyrazol-5-yl)methanone
SMILESCn1ncc(Br)c1C(=O)N1N=C(C(F)F)C[C@@]1(O)C(F)F
InChIInChI=1S/C10H9BrF4N4O2/c1-18-6(4(11)3-16-18)8(20)19-10(21,9(14)15)2-5(17-19)7(12)13/h3,7,9,21H,2H2,1H3/t10-/m1/s1
InChIKeyWQPFSRNZZFYBOF-SNVBAGLBSA-N
MW373.10 g/mol
LogP1.60
Rot. Bonds3

About [(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-bromo-1-methylpyrazol-5-yl)methanone

[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-bromo-1-methylpyrazol-5-yl)methanone (PubChem CID 1233750) has the molecular formula C10H9BrF4N4O2 and a molecular weight of 373.10 g/mol. Its IUPAC name is [(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-bromo-1-methylpyrazol-5-yl)methanone.

Molecular Properties

Compound Name[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-bromo-1-methylpyrazol-5-yl)methanone
PubChem CID1233750
Molecular FormulaC10H9BrF4N4O2
Molecular Weight373.10 g/mol
Exact Mass371.98
IUPAC Name[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-bromo-1-methylpyrazol-5-yl)methanone
SMILESCn1ncc(Br)c1C(=O)N1N=C(C(F)F)C[C@@]1(O)C(F)F
InChIInChI=1S/C10H9BrF4N4O2/c1-18-6(4(11)3-16-18)8(20)19-10(21,9(14)15)2-5(17-19)7(12)13/h3,7,9,21H,2H2,1H3/t10-/m1/s1
InChIKeyWQPFSRNZZFYBOF-SNVBAGLBSA-N
XLogP1.60
TPSA70.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.10
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-bromo-1-methylpyrazol-5-yl)methanone?
The IUPAC name of [(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-bromo-1-methylpyrazol-5-yl)methanone (CID 1233750) is [(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-bromo-1-methylpyrazol-5-yl)methanone.
What is the SMILES notation for [(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-bromo-1-methylpyrazol-5-yl)methanone?
The canonical SMILES for [(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-bromo-1-methylpyrazol-5-yl)methanone is Cn1ncc(Br)c1C(=O)N1N=C(C(F)F)C[C@@]1(O)C(F)F.
What is the InChIKey of [(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-bromo-1-methylpyrazol-5-yl)methanone?
The InChIKey is WQPFSRNZZFYBOF-SNVBAGLBSA-N. The full InChI is InChI=1S/C10H9BrF4N4O2/c1-18-6(4(11)3-16-18)8(20)19-10(21,9(14)15)2-5(17-19)7(12)13/h3,7,9,21H,2H2,1H3/t10-/m1/s1.
What are the key properties of [(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-bromo-1-methylpyrazol-5-yl)methanone?
[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-bromo-1-methylpyrazol-5-yl)methanone has a molecular weight of 373.10 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-bromo-1-methylpyrazol-5-yl)methanone is sourced from PubChem (CID 1233750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).