(4-bromo-1,3-dimethylpyrazol-5-yl)-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone

C11H13BrF2N4O2 — CID 3563705

IUPAC(4-bromo-1,3-dimethylpyrazol-5-yl)-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone
SMILESCC1=NN(C(=O)c2c(Br)c(C)nn2C)C(O)(C(F)F)C1
InChIInChI=1S/C11H13BrF2N4O2/c1-5-4-11(20,10(13)14)18(15-5)9(19)8-7(12)6(2)16-17(8)3/h10,20H,4H2,1-3H3
InChIKeyCNPSMJPNGFEHST-UHFFFAOYSA-N
MW351.15 g/mol
LogP1.67
Rot. Bonds2

About (4-bromo-1,3-dimethylpyrazol-5-yl)-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone

(4-bromo-1,3-dimethylpyrazol-5-yl)-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone (PubChem CID 3563705) has the molecular formula C11H13BrF2N4O2 and a molecular weight of 351.15 g/mol. Its IUPAC name is (4-bromo-1,3-dimethylpyrazol-5-yl)-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone.

Molecular Properties

Compound Name(4-bromo-1,3-dimethylpyrazol-5-yl)-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone
PubChem CID3563705
Molecular FormulaC11H13BrF2N4O2
Molecular Weight351.15 g/mol
Exact Mass350.02
IUPAC Name(4-bromo-1,3-dimethylpyrazol-5-yl)-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone
SMILESCC1=NN(C(=O)c2c(Br)c(C)nn2C)C(O)(C(F)F)C1
InChIInChI=1S/C11H13BrF2N4O2/c1-5-4-11(20,10(13)14)18(15-5)9(19)8-7(12)6(2)16-17(8)3/h10,20H,4H2,1-3H3
InChIKeyCNPSMJPNGFEHST-UHFFFAOYSA-N
XLogP1.67
TPSA70.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.15
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-bromo-1,3-dimethylpyrazol-5-yl)-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone?
The IUPAC name of (4-bromo-1,3-dimethylpyrazol-5-yl)-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone (CID 3563705) is (4-bromo-1,3-dimethylpyrazol-5-yl)-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone.
What is the SMILES notation for (4-bromo-1,3-dimethylpyrazol-5-yl)-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone?
The canonical SMILES for (4-bromo-1,3-dimethylpyrazol-5-yl)-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone is CC1=NN(C(=O)c2c(Br)c(C)nn2C)C(O)(C(F)F)C1.
What is the InChIKey of (4-bromo-1,3-dimethylpyrazol-5-yl)-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone?
The InChIKey is CNPSMJPNGFEHST-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrF2N4O2/c1-5-4-11(20,10(13)14)18(15-5)9(19)8-7(12)6(2)16-17(8)3/h10,20H,4H2,1-3H3.
What are the key properties of (4-bromo-1,3-dimethylpyrazol-5-yl)-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone?
(4-bromo-1,3-dimethylpyrazol-5-yl)-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone has a molecular weight of 351.15 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-1,3-dimethylpyrazol-5-yl)-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone is sourced from PubChem (CID 3563705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).