3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]propanamide

C16H21BrF3N5O — CID 19550281

IUPAC3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]propanamide
SMILESCc1cc(C)n(CCCNC(=O)CCn2nc(C(F)(F)F)c(Br)c2C)n1
InChIInChI=1S/C16H21BrF3N5O/c1-10-9-11(2)24(22-10)7-4-6-21-13(26)5-8-25-12(3)14(17)15(23-25)16(18,19)20/h9H,4-8H2,1-3H3,(H,21,26)
InChIKeyBHYQLXIMWOFWDZ-UHFFFAOYSA-N
MW436.28 g/mol
LogP3.38
Rot. Bonds7

About 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]propanamide

3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]propanamide (PubChem CID 19550281) has the molecular formula C16H21BrF3N5O and a molecular weight of 436.28 g/mol. Its IUPAC name is 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]propanamide.

Molecular Properties

Compound Name3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]propanamide
PubChem CID19550281
Molecular FormulaC16H21BrF3N5O
Molecular Weight436.28 g/mol
Exact Mass435.09
IUPAC Name3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]propanamide
SMILESCc1cc(C)n(CCCNC(=O)CCn2nc(C(F)(F)F)c(Br)c2C)n1
InChIInChI=1S/C16H21BrF3N5O/c1-10-9-11(2)24(22-10)7-4-6-21-13(26)5-8-25-12(3)14(17)15(23-25)16(18,19)20/h9H,4-8H2,1-3H3,(H,21,26)
InChIKeyBHYQLXIMWOFWDZ-UHFFFAOYSA-N
XLogP3.38
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.28
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]propanamide
CID 19561544
4-bromo-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19268292
6-amino-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]hexanamide
CID 115597233
2-(4-bromo-5-methylpyrazol-1-yl)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]acetamide
CID 19517837
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-pyrazol-1-ylpropyl)acetamide
CID 19523263
5-amino-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-methylpentanamide
CID 114536632
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide
CID 19523153
N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 19563996
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide
CID 18145929
3-cyclohexyl-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]propanamide
CID 47005374
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19530879
4-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19481636

Frequently Asked Questions

What is the IUPAC name of 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]propanamide?
The IUPAC name of 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]propanamide (CID 19550281) is 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]propanamide.
What is the SMILES notation for 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]propanamide?
The canonical SMILES for 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]propanamide is Cc1cc(C)n(CCCNC(=O)CCn2nc(C(F)(F)F)c(Br)c2C)n1.
What is the InChIKey of 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]propanamide?
The InChIKey is BHYQLXIMWOFWDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrF3N5O/c1-10-9-11(2)24(22-10)7-4-6-21-13(26)5-8-25-12(3)14(17)15(23-25)16(18,19)20/h9H,4-8H2,1-3H3,(H,21,26).
What are the key properties of 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]propanamide?
3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]propanamide has a molecular weight of 436.28 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]propanamide is sourced from PubChem (CID 19550281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).