4-bromo-1-methyl-N-(oxolan-2-ylmethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide

C11H13BrF3N3O2 — CID 4768711

IUPAC4-bromo-1-methyl-N-(oxolan-2-ylmethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCn1nc(C(F)(F)F)c(Br)c1C(=O)NCC1CCCO1
InChIInChI=1S/C11H13BrF3N3O2/c1-18-8(7(12)9(17-18)11(13,14)15)10(19)16-5-6-3-2-4-20-6/h6H,2-5H2,1H3,(H,16,19)
InChIKeyHDQJQTQSLPMIQS-UHFFFAOYSA-N
MW356.14 g/mol
LogP2.11
Rot. Bonds3

About 4-bromo-1-methyl-N-(oxolan-2-ylmethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide

4-bromo-1-methyl-N-(oxolan-2-ylmethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 4768711) has the molecular formula C11H13BrF3N3O2 and a molecular weight of 356.14 g/mol. Its IUPAC name is 4-bromo-1-methyl-N-(oxolan-2-ylmethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-bromo-1-methyl-N-(oxolan-2-ylmethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID4768711
Molecular FormulaC11H13BrF3N3O2
Molecular Weight356.14 g/mol
Exact Mass355.01
IUPAC Name4-bromo-1-methyl-N-(oxolan-2-ylmethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCn1nc(C(F)(F)F)c(Br)c1C(=O)NCC1CCCO1
InChIInChI=1S/C11H13BrF3N3O2/c1-18-8(7(12)9(17-18)11(13,14)15)10(19)16-5-6-3-2-4-20-6/h6H,2-5H2,1H3,(H,16,19)
InChIKeyHDQJQTQSLPMIQS-UHFFFAOYSA-N
XLogP2.11
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.14
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 2861623
4-iodo-1-methyl-N-(oxolan-2-ylmethyl)pyrazole-5-carboxamide
CID 4167409
4-iodo-1-methyl-N-[[(2R)-oxolan-2-yl]methyl]pyrazole-5-carboxamide
CID 40553880
4-bromo-1-methyl-N-morpholin-4-yl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 4767817
2,5-dimethyl-N-(oxolan-2-ylmethyl)-1,2,4-triazole-3-carboxamide
CID 136538538
2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 71793627
4-bromo-1-ethyl-N-(oxolan-2-ylmethyl)pyrazole-5-carboxamide
CID 19476591
2-methyl-N-(oxolan-2-ylmethyl)pyrazole-3-carboxamide
CID 19475536
N-[[(2S)-oxolan-2-yl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 30479226
N-(oxolan-2-ylmethyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide
CID 4714874
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 19525400
4-bromo-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 4769624

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methyl-N-(oxolan-2-ylmethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 4-bromo-1-methyl-N-(oxolan-2-ylmethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 4768711) is 4-bromo-1-methyl-N-(oxolan-2-ylmethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 4-bromo-1-methyl-N-(oxolan-2-ylmethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 4-bromo-1-methyl-N-(oxolan-2-ylmethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide is Cn1nc(C(F)(F)F)c(Br)c1C(=O)NCC1CCCO1.
What is the InChIKey of 4-bromo-1-methyl-N-(oxolan-2-ylmethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is HDQJQTQSLPMIQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrF3N3O2/c1-18-8(7(12)9(17-18)11(13,14)15)10(19)16-5-6-3-2-4-20-6/h6H,2-5H2,1H3,(H,16,19).
What are the key properties of 4-bromo-1-methyl-N-(oxolan-2-ylmethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
4-bromo-1-methyl-N-(oxolan-2-ylmethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 356.14 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-methyl-N-(oxolan-2-ylmethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 4768711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).