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

C11H10BrF5N4O2 — CID 4768040

IUPAC[4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone
SMILESCC1=NN(C(=O)c2c(Br)c(C(F)(F)F)nn2C)C(O)(C(F)F)C1
InChIInChI=1S/C11H10BrF5N4O2/c1-4-3-10(23,9(13)14)21(18-4)8(22)6-5(12)7(11(15,16)17)19-20(6)2/h9,23H,3H2,1-2H3
InChIKeyWUPVLSBOQLIAJT-UHFFFAOYSA-N
MW405.12 g/mol
LogP2.38
Rot. Bonds2

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

[4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone (PubChem CID 4768040) has the molecular formula C11H10BrF5N4O2 and a molecular weight of 405.12 g/mol. Its IUPAC name is [4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone.

Molecular Properties

Compound Name[4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone
PubChem CID4768040
Molecular FormulaC11H10BrF5N4O2
Molecular Weight405.12 g/mol
Exact Mass403.99
IUPAC Name[4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone
SMILESCC1=NN(C(=O)c2c(Br)c(C(F)(F)F)nn2C)C(O)(C(F)F)C1
InChIInChI=1S/C11H10BrF5N4O2/c1-4-3-10(23,9(13)14)21(18-4)8(22)6-5(12)7(11(15,16)17)19-20(6)2/h9,23H,3H2,1-2H3
InChIKeyWUPVLSBOQLIAJT-UHFFFAOYSA-N
XLogP2.38
TPSA70.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.12
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-3-methyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 3453921
(4-bromo-2-methylpyrazol-3-yl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 4071115
[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-bromo-2-methylpyrazol-3-yl)methanone
CID 4103503
[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-bromo-1,5-dimethylpyrazol-3-yl)methanone
CID 4431001
(4-bromo-2,5-dimethylpyrazol-3-yl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 5053806
1-[(4-bromo-1-methyl-1H-pyrazol-3-yl)carbonyl]-3-methyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 3604137
[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-bromo-2,5-dimethylpyrazol-3-yl)methanone
CID 4134175
[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(2,5-dimethylpyrazol-3-yl)methanone
CID 5140192
[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-bromo-1-methylpyrazol-3-yl)methanone
CID 5195007
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
CID 4427214
[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone
CID 3472762
(4-bromo-2,5-dimethylpyrazol-3-yl)-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone
CID 3563705

Frequently Asked Questions

What is the IUPAC name of [4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone?
The IUPAC name of [4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone (CID 4768040) is [4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone.
What is the SMILES notation for [4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone?
The canonical SMILES for [4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone is CC1=NN(C(=O)c2c(Br)c(C(F)(F)F)nn2C)C(O)(C(F)F)C1.
What is the InChIKey of [4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone?
The InChIKey is WUPVLSBOQLIAJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF5N4O2/c1-4-3-10(23,9(13)14)21(18-4)8(22)6-5(12)7(11(15,16)17)19-20(6)2/h9,23H,3H2,1-2H3.
What are the key properties of [4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone?
[4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone has a molecular weight of 405.12 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone is sourced from PubChem (CID 4768040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).