2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide

C15H17BrF3N5O — CID 4767854

IUPAC2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide
SMILESCN(Cc1cnn(C)c1)C(=O)Cn1nc(C(F)(F)F)c(Br)c1C1CC1
InChIInChI=1S/C15H17BrF3N5O/c1-22(6-9-5-20-23(2)7-9)11(25)8-24-13(10-3-4-10)12(16)14(21-24)15(17,18)19/h5,7,10H,3-4,6,8H2,1-2H3
InChIKeyUFRHIPULVBPSEQ-UHFFFAOYSA-N
MW420.23 g/mol
LogP2.93
Rot. Bonds5

About 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide

2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide (PubChem CID 4767854) has the molecular formula C15H17BrF3N5O and a molecular weight of 420.23 g/mol. Its IUPAC name is 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide
PubChem CID4767854
Molecular FormulaC15H17BrF3N5O
Molecular Weight420.23 g/mol
Exact Mass419.06
IUPAC Name2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide
SMILESCN(Cc1cnn(C)c1)C(=O)Cn1nc(C(F)(F)F)c(Br)c1C1CC1
InChIInChI=1S/C15H17BrF3N5O/c1-22(6-9-5-20-23(2)7-9)11(25)8-24-13(10-3-4-10)12(16)14(21-24)15(17,18)19/h5,7,10H,3-4,6,8H2,1-2H3
InChIKeyUFRHIPULVBPSEQ-UHFFFAOYSA-N
XLogP2.93
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.23
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide?
The IUPAC name of 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide (CID 4767854) is 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide.
What is the SMILES notation for 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide?
The canonical SMILES for 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide is CN(Cc1cnn(C)c1)C(=O)Cn1nc(C(F)(F)F)c(Br)c1C1CC1.
What is the InChIKey of 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide?
The InChIKey is UFRHIPULVBPSEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrF3N5O/c1-22(6-9-5-20-23(2)7-9)11(25)8-24-13(10-3-4-10)12(16)14(21-24)15(17,18)19/h5,7,10H,3-4,6,8H2,1-2H3.
What are the key properties of 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide?
2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide has a molecular weight of 420.23 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide is sourced from PubChem (CID 4767854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).