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

C18H18BrF3N4O2 — CID 4765929

IUPAC[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
SMILESCC1=NN(C(=O)c2ccc(Cn3nc(C)c(Br)c3C)cc2)C(O)(C(F)(F)F)C1
InChIInChI=1S/C18H18BrF3N4O2/c1-10-8-17(28,18(20,21)22)26(23-10)16(27)14-6-4-13(5-7-14)9-25-12(3)15(19)11(2)24-25/h4-7,28H,8-9H2,1-3H3
InChIKeyMUDROFVVGAGUDR-UHFFFAOYSA-N
MW459.27 g/mol
LogP3.78
Rot. Bonds3

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

[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (PubChem CID 4765929) has the molecular formula C18H18BrF3N4O2 and a molecular weight of 459.27 g/mol. Its IUPAC name is [4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.

Molecular Properties

Compound Name[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
PubChem CID4765929
Molecular FormulaC18H18BrF3N4O2
Molecular Weight459.27 g/mol
Exact Mass458.06
IUPAC Name[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
SMILESCC1=NN(C(=O)c2ccc(Cn3nc(C)c(Br)c3C)cc2)C(O)(C(F)(F)F)C1
InChIInChI=1S/C18H18BrF3N4O2/c1-10-8-17(28,18(20,21)22)26(23-10)16(27)14-6-4-13(5-7-14)9-25-12(3)15(19)11(2)24-25/h4-7,28H,8-9H2,1-3H3
InChIKeyMUDROFVVGAGUDR-UHFFFAOYSA-N
XLogP3.78
TPSA70.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.27
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The IUPAC name of [4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (CID 4765929) is [4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.
What is the SMILES notation for [4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The canonical SMILES for [4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is CC1=NN(C(=O)c2ccc(Cn3nc(C)c(Br)c3C)cc2)C(O)(C(F)(F)F)C1.
What is the InChIKey of [4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The InChIKey is MUDROFVVGAGUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrF3N4O2/c1-10-8-17(28,18(20,21)22)26(23-10)16(27)14-6-4-13(5-7-14)9-25-12(3)15(19)11(2)24-25/h4-7,28H,8-9H2,1-3H3.
What are the key properties of [4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone has a molecular weight of 459.27 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is sourced from PubChem (CID 4765929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).