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

C11H12BrF3N4O2 — CID 3591888

IUPAC(4-bromo-1,5-dimethylpyrazol-3-yl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
SMILESCC1=NN(C(=O)c2nn(C)c(C)c2Br)C(O)(C(F)(F)F)C1
InChIInChI=1S/C11H12BrF3N4O2/c1-5-4-10(21,11(13,14)15)19(16-5)9(20)8-7(12)6(2)18(3)17-8/h21H,4H2,1-3H3
InChIKeyRPYVVRXQOKOGRW-UHFFFAOYSA-N
MW369.14 g/mol
LogP1.96
Rot. Bonds1

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

(4-bromo-1,5-dimethylpyrazol-3-yl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (PubChem CID 3591888) has the molecular formula C11H12BrF3N4O2 and a molecular weight of 369.14 g/mol. Its IUPAC name is (4-bromo-1,5-dimethylpyrazol-3-yl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.

Molecular Properties

Compound Name(4-bromo-1,5-dimethylpyrazol-3-yl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
PubChem CID3591888
Molecular FormulaC11H12BrF3N4O2
Molecular Weight369.14 g/mol
Exact Mass368.01
IUPAC Name(4-bromo-1,5-dimethylpyrazol-3-yl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
SMILESCC1=NN(C(=O)c2nn(C)c(C)c2Br)C(O)(C(F)(F)F)C1
InChIInChI=1S/C11H12BrF3N4O2/c1-5-4-10(21,11(13,14)15)19(16-5)9(20)8-7(12)6(2)18(3)17-8/h21H,4H2,1-3H3
InChIKeyRPYVVRXQOKOGRW-UHFFFAOYSA-N
XLogP1.96
TPSA70.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.14
LogP ≤ 51.96
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
4-bromo-1,5-dimethyl-N,N-di(propan-2-yl)-1H-pyrazole-3-carboxamide
CID 4768378
[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone
CID 3472762

Frequently Asked Questions

What is the IUPAC name of (4-bromo-1,5-dimethylpyrazol-3-yl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The IUPAC name of (4-bromo-1,5-dimethylpyrazol-3-yl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (CID 3591888) is (4-bromo-1,5-dimethylpyrazol-3-yl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.
What is the SMILES notation for (4-bromo-1,5-dimethylpyrazol-3-yl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The canonical SMILES for (4-bromo-1,5-dimethylpyrazol-3-yl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is CC1=NN(C(=O)c2nn(C)c(C)c2Br)C(O)(C(F)(F)F)C1.
What is the InChIKey of (4-bromo-1,5-dimethylpyrazol-3-yl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The InChIKey is RPYVVRXQOKOGRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrF3N4O2/c1-5-4-10(21,11(13,14)15)19(16-5)9(20)8-7(12)6(2)18(3)17-8/h21H,4H2,1-3H3.
What are the key properties of (4-bromo-1,5-dimethylpyrazol-3-yl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
(4-bromo-1,5-dimethylpyrazol-3-yl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone has a molecular weight of 369.14 g/mol, XLogP of 1.96, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-1,5-dimethylpyrazol-3-yl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is sourced from PubChem (CID 3591888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).