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

C14H17BrF3N5O — CID 19268292

IUPAC4-bromo-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
SMILESCc1cc(C)n(CCCNC(=O)c2nn(C)c(C(F)(F)F)c2Br)n1
InChIInChI=1S/C14H17BrF3N5O/c1-8-7-9(2)23(20-8)6-4-5-19-13(24)11-10(15)12(14(16,17)18)22(3)21-11/h7H,4-6H2,1-3H3,(H,19,24)
InChIKeyWBJMAEHIINRDTJ-UHFFFAOYSA-N
MW408.22 g/mol
LogP2.83
Rot. Bonds5

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

4-bromo-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide (PubChem CID 19268292) has the molecular formula C14H17BrF3N5O and a molecular weight of 408.22 g/mol. Its IUPAC name is 4-bromo-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
PubChem CID19268292
Molecular FormulaC14H17BrF3N5O
Molecular Weight408.22 g/mol
Exact Mass407.06
IUPAC Name4-bromo-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
SMILESCc1cc(C)n(CCCNC(=O)c2nn(C)c(C(F)(F)F)c2Br)n1
InChIInChI=1S/C14H17BrF3N5O/c1-8-7-9(2)23(20-8)6-4-5-19-13(24)11-10(15)12(14(16,17)18)22(3)21-11/h7H,4-6H2,1-3H3,(H,19,24)
InChIKeyWBJMAEHIINRDTJ-UHFFFAOYSA-N
XLogP2.83
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.22
LogP ≤ 52.83
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

4-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]butanoyl chloride
CID 19268221
4-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19481636
1-N,4-N-bis[3-(3,5-dimethylpyrazol-1-yl)propyl]benzene-1,4-dicarboxamide
CID 43020223
3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]propanamide
CID 19550281
2-bromo-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-fluorobenzamide
CID 51217423
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1H-1,2,4-triazole-5-carboxamide
CID 113276434
4-bromo-1-methyl-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19481057
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-iodo-1-methylpyrazole-3-carboxamide
CID 19262015
4-amino-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-methylpyrazole-3-carboxamide
CID 19620393
4-bromo-1-methyl-N-(2-methylpropyl)-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19268210
3-amino-5-bromo-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]benzamide
CID 114536108
4-bromo-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-hydroxybenzamide
CID 103830443

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
The IUPAC name of 4-bromo-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide (CID 19268292) is 4-bromo-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide is Cc1cc(C)n(CCCNC(=O)c2nn(C)c(C(F)(F)F)c2Br)n1.
What is the InChIKey of 4-bromo-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
The InChIKey is WBJMAEHIINRDTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrF3N5O/c1-8-7-9(2)23(20-8)6-4-5-19-13(24)11-10(15)12(14(16,17)18)22(3)21-11/h7H,4-6H2,1-3H3,(H,19,24).
What are the key properties of 4-bromo-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
4-bromo-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide has a molecular weight of 408.22 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 19268292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).