4-bromo-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N,1-dimethyl-5-(trifluoromethyl)pyrazole-3-carboxamide

C14H17BrF3N5O — CID 19278227

IUPAC4-bromo-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N,1-dimethyl-5-(trifluoromethyl)pyrazole-3-carboxamide
SMILESCCn1cc(CN(C)C(=O)c2nn(C)c(C(F)(F)F)c2Br)c(C)n1
InChIInChI=1S/C14H17BrF3N5O/c1-5-23-7-9(8(2)19-23)6-21(3)13(24)11-10(15)12(14(16,17)18)22(4)20-11/h7H,5-6H2,1-4H3
InChIKeyWZDVTLGSVGXTME-UHFFFAOYSA-N
MW408.22 g/mol
LogP3.00
Rot. Bonds4

About 4-bromo-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N,1-dimethyl-5-(trifluoromethyl)pyrazole-3-carboxamide

4-bromo-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N,1-dimethyl-5-(trifluoromethyl)pyrazole-3-carboxamide (PubChem CID 19278227) has the molecular formula C14H17BrF3N5O and a molecular weight of 408.22 g/mol. Its IUPAC name is 4-bromo-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N,1-dimethyl-5-(trifluoromethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N,1-dimethyl-5-(trifluoromethyl)pyrazole-3-carboxamide
PubChem CID19278227
Molecular FormulaC14H17BrF3N5O
Molecular Weight408.22 g/mol
Exact Mass407.06
IUPAC Name4-bromo-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N,1-dimethyl-5-(trifluoromethyl)pyrazole-3-carboxamide
SMILESCCn1cc(CN(C)C(=O)c2nn(C)c(C(F)(F)F)c2Br)c(C)n1
InChIInChI=1S/C14H17BrF3N5O/c1-5-23-7-9(8(2)19-23)6-21(3)13(24)11-10(15)12(14(16,17)18)22(4)20-11/h7H,5-6H2,1-4H3
InChIKeyWZDVTLGSVGXTME-UHFFFAOYSA-N
XLogP3.00
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.22
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N,1-dimethyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
The IUPAC name of 4-bromo-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N,1-dimethyl-5-(trifluoromethyl)pyrazole-3-carboxamide (CID 19278227) is 4-bromo-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N,1-dimethyl-5-(trifluoromethyl)pyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N,1-dimethyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N,1-dimethyl-5-(trifluoromethyl)pyrazole-3-carboxamide is CCn1cc(CN(C)C(=O)c2nn(C)c(C(F)(F)F)c2Br)c(C)n1.
What is the InChIKey of 4-bromo-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N,1-dimethyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
The InChIKey is WZDVTLGSVGXTME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrF3N5O/c1-5-23-7-9(8(2)19-23)6-21(3)13(24)11-10(15)12(14(16,17)18)22(4)20-11/h7H,5-6H2,1-4H3.
What are the key properties of 4-bromo-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N,1-dimethyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
4-bromo-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N,1-dimethyl-5-(trifluoromethyl)pyrazole-3-carboxamide has a molecular weight of 408.22 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N,1-dimethyl-5-(trifluoromethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 19278227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).