(4-bromo-1,3-dimethylpyrazol-5-yl)-[5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]methanone

C11H11BrF4N4O2 — CID 4748466

IUPAC(4-bromo-1,3-dimethylpyrazol-5-yl)-[5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]methanone
SMILESCc1nn(C)c(C(=O)N2NC(=C(F)F)CC2(O)C(F)F)c1Br
InChIInChI=1S/C11H11BrF4N4O2/c1-4-6(12)7(19(2)17-4)9(21)20-11(22,10(15)16)3-5(18-20)8(13)14/h10,18,22H,3H2,1-2H3
InChIKeyDYJKWEIKBHCCQT-UHFFFAOYSA-N
MW387.13 g/mol
LogP1.90
Rot. Bonds2

About (4-bromo-1,3-dimethylpyrazol-5-yl)-[5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]methanone

(4-bromo-1,3-dimethylpyrazol-5-yl)-[5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]methanone (PubChem CID 4748466) has the molecular formula C11H11BrF4N4O2 and a molecular weight of 387.13 g/mol. Its IUPAC name is (4-bromo-1,3-dimethylpyrazol-5-yl)-[5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-bromo-1,3-dimethylpyrazol-5-yl)-[5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]methanone
PubChem CID4748466
Molecular FormulaC11H11BrF4N4O2
Molecular Weight387.13 g/mol
Exact Mass386.00
IUPAC Name(4-bromo-1,3-dimethylpyrazol-5-yl)-[5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]methanone
SMILESCc1nn(C)c(C(=O)N2NC(=C(F)F)CC2(O)C(F)F)c1Br
InChIInChI=1S/C11H11BrF4N4O2/c1-4-6(12)7(19(2)17-4)9(21)20-11(22,10(15)16)3-5(18-20)8(13)14/h10,18,22H,3H2,1-2H3
InChIKeyDYJKWEIKBHCCQT-UHFFFAOYSA-N
XLogP1.90
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.13
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[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
[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-bromo-2,5-dimethylpyrazol-3-yl)methanone
CID 4134175
4-bromo-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carbohydrazide
CID 7018468
(4-bromo-2,5-dimethylpyrazol-3-yl)-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone
CID 3563705
[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-bromo-1,5-dimethylpyrazol-3-yl)methanone
CID 999299
[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-bromo-1,5-dimethylpyrazol-3-yl)methanone
CID 999301
[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-bromo-1,3-dimethylpyrazol-5-yl)methanone
CID 999465
[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-bromo-1,3-dimethylpyrazol-5-yl)methanone
CID 999467
(4-bromo-1,3-dimethylpyrazol-5-yl)-[(5S)-5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone
CID 1226226
(4-bromo-1,3-dimethylpyrazol-5-yl)-[(5R)-5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone
CID 1226227
(4-bromo-1,5-dimethyl-1H-pyrazol-3-yl)[5-hydroxy-3-methyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]methanone
CID 3591888

Frequently Asked Questions

What is the IUPAC name of (4-bromo-1,3-dimethylpyrazol-5-yl)-[5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]methanone?
The IUPAC name of (4-bromo-1,3-dimethylpyrazol-5-yl)-[5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]methanone (CID 4748466) is (4-bromo-1,3-dimethylpyrazol-5-yl)-[5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]methanone.
What is the SMILES notation for (4-bromo-1,3-dimethylpyrazol-5-yl)-[5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]methanone?
The canonical SMILES for (4-bromo-1,3-dimethylpyrazol-5-yl)-[5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]methanone is Cc1nn(C)c(C(=O)N2NC(=C(F)F)CC2(O)C(F)F)c1Br.
What is the InChIKey of (4-bromo-1,3-dimethylpyrazol-5-yl)-[5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]methanone?
The InChIKey is DYJKWEIKBHCCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF4N4O2/c1-4-6(12)7(19(2)17-4)9(21)20-11(22,10(15)16)3-5(18-20)8(13)14/h10,18,22H,3H2,1-2H3.
What are the key properties of (4-bromo-1,3-dimethylpyrazol-5-yl)-[5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]methanone?
(4-bromo-1,3-dimethylpyrazol-5-yl)-[5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]methanone has a molecular weight of 387.13 g/mol, XLogP of 1.90, 2 rotatable bonds, 2 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)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]methanone is sourced from PubChem (CID 4748466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).