2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylacetamide

C16H19BrF3N5O — CID 4769562

IUPAC2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylacetamide
SMILESCc1nn(C)cc1CN(C)C(=O)Cn1nc(C(F)(F)F)c(Br)c1C1CC1
InChIInChI=1S/C16H19BrF3N5O/c1-9-11(7-24(3)21-9)6-23(2)12(26)8-25-14(10-4-5-10)13(17)15(22-25)16(18,19)20/h7,10H,4-6,8H2,1-3H3
InChIKeyPXEFOMVHMXGSPZ-UHFFFAOYSA-N
MW434.26 g/mol
LogP3.24
Rot. Bonds5

About 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylacetamide

2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylacetamide (PubChem CID 4769562) has the molecular formula C16H19BrF3N5O and a molecular weight of 434.26 g/mol. Its IUPAC name is 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylacetamide
PubChem CID4769562
Molecular FormulaC16H19BrF3N5O
Molecular Weight434.26 g/mol
Exact Mass433.07
IUPAC Name2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylacetamide
SMILESCc1nn(C)cc1CN(C)C(=O)Cn1nc(C(F)(F)F)c(Br)c1C1CC1
InChIInChI=1S/C16H19BrF3N5O/c1-9-11(7-24(3)21-9)6-23(2)12(26)8-25-14(10-4-5-10)13(17)15(22-25)16(18,19)20/h7,10H,4-6,8H2,1-3H3
InChIKeyPXEFOMVHMXGSPZ-UHFFFAOYSA-N
XLogP3.24
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.26
LogP ≤ 53.24
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-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylacetamide?
The IUPAC name of 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylacetamide (CID 4769562) is 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylacetamide.
What is the SMILES notation for 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylacetamide?
The canonical SMILES for 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylacetamide is Cc1nn(C)cc1CN(C)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-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylacetamide?
The InChIKey is PXEFOMVHMXGSPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrF3N5O/c1-9-11(7-24(3)21-9)6-23(2)12(26)8-25-14(10-4-5-10)13(17)15(22-25)16(18,19)20/h7,10H,4-6,8H2,1-3H3.
What are the key properties of 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylacetamide?
2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylacetamide has a molecular weight of 434.26 g/mol, XLogP of 3.24, 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-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylacetamide is sourced from PubChem (CID 4769562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).