4-bromo-N-cycloheptyl-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide

C13H17BrF3N3O — CID 19268159

IUPAC4-bromo-N-cycloheptyl-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
SMILESCn1nc(C(=O)NC2CCCCCC2)c(Br)c1C(F)(F)F
InChIInChI=1S/C13H17BrF3N3O/c1-20-11(13(15,16)17)9(14)10(19-20)12(21)18-8-6-4-2-3-5-7-8/h8H,2-7H2,1H3,(H,18,21)
InChIKeyONBXQFULHKOAFX-UHFFFAOYSA-N
MW368.20 g/mol
LogP3.65
Rot. Bonds2

About 4-bromo-N-cycloheptyl-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide

4-bromo-N-cycloheptyl-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide (PubChem CID 19268159) has the molecular formula C13H17BrF3N3O and a molecular weight of 368.20 g/mol. Its IUPAC name is 4-bromo-N-cycloheptyl-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-N-cycloheptyl-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
PubChem CID19268159
Molecular FormulaC13H17BrF3N3O
Molecular Weight368.20 g/mol
Exact Mass367.05
IUPAC Name4-bromo-N-cycloheptyl-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
SMILESCn1nc(C(=O)NC2CCCCCC2)c(Br)c1C(F)(F)F
InChIInChI=1S/C13H17BrF3N3O/c1-20-11(13(15,16)17)9(14)10(19-20)12(21)18-8-6-4-2-3-5-7-8/h8H,2-7H2,1H3,(H,18,21)
InChIKeyONBXQFULHKOAFX-UHFFFAOYSA-N
XLogP3.65
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.20
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N-cycloheptyl-1-methylpyrazole-3-carboxamide
CID 903382
N-cycloheptyl-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 1236015
4-bromo-N-cycloheptyl-1-methyl-1H-pyrazole-5-carboxamide
CID 903183
4-bromo-1,5-dimethyl-N,N-di(propan-2-yl)-1H-pyrazole-3-carboxamide
CID 4768378
4-chloro-N-cyclooctyl-1-methyl-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
CID 4769852
4-chloro-N-cycloheptyl-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 4769854
N-cyclohexyl-1-methyl-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
CID 4770701
4-bromo-N-tert-butyl-1,3-dimethylpyrazole-5-carboxamide
CID 15766811
4-bromo-N-cyclopropyl-1,3-dimethyl-1H-pyrazole-5-carboxamide
CID 19577803
4-bromo-1,5-dimethyl-N-(propan-2-yl)-1H-pyrazole-3-carboxamide
CID 19578021
[4-Bromo-1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-YL](4-methylpiperazino)methanone
CID 4767862
4-bromo-1-methyl-N-(1-methylpiperidin-4-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 4768998

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-cycloheptyl-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
The IUPAC name of 4-bromo-N-cycloheptyl-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide (CID 19268159) is 4-bromo-N-cycloheptyl-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-N-cycloheptyl-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-N-cycloheptyl-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide is Cn1nc(C(=O)NC2CCCCCC2)c(Br)c1C(F)(F)F.
What is the InChIKey of 4-bromo-N-cycloheptyl-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
The InChIKey is ONBXQFULHKOAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrF3N3O/c1-20-11(13(15,16)17)9(14)10(19-20)12(21)18-8-6-4-2-3-5-7-8/h8H,2-7H2,1H3,(H,18,21).
What are the key properties of 4-bromo-N-cycloheptyl-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
4-bromo-N-cycloheptyl-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide has a molecular weight of 368.20 g/mol, XLogP of 3.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-cycloheptyl-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 19268159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).