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

C13H15BrF3N5O — CID 4771577

IUPAC2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(1,5-dimethylpyrazol-4-yl)propanamide
SMILESCc1c(NC(=O)C(C)n2nc(C(F)(F)F)c(Br)c2C)cnn1C
InChIInChI=1S/C13H15BrF3N5O/c1-6-9(5-18-21(6)4)19-12(23)8(3)22-7(2)10(14)11(20-22)13(15,16)17/h5,8H,1-4H3,(H,19,23)
InChIKeyRBUDPBYYWXERFV-UHFFFAOYSA-N
MW394.20 g/mol
LogP3.21
Rot. Bonds3

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

2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(1,5-dimethylpyrazol-4-yl)propanamide (PubChem CID 4771577) has the molecular formula C13H15BrF3N5O and a molecular weight of 394.20 g/mol. Its IUPAC name is 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(1,5-dimethylpyrazol-4-yl)propanamide.

Molecular Properties

Compound Name2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(1,5-dimethylpyrazol-4-yl)propanamide
PubChem CID4771577
Molecular FormulaC13H15BrF3N5O
Molecular Weight394.20 g/mol
Exact Mass393.04
IUPAC Name2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(1,5-dimethylpyrazol-4-yl)propanamide
SMILESCc1c(NC(=O)C(C)n2nc(C(F)(F)F)c(Br)c2C)cnn1C
InChIInChI=1S/C13H15BrF3N5O/c1-6-9(5-18-21(6)4)19-12(23)8(3)22-7(2)10(14)11(20-22)13(15,16)17/h5,8H,1-4H3,(H,19,23)
InChIKeyRBUDPBYYWXERFV-UHFFFAOYSA-N
XLogP3.21
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.20
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(1,5-dimethylpyrazol-4-yl)propanamide?
The IUPAC name of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(1,5-dimethylpyrazol-4-yl)propanamide (CID 4771577) is 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(1,5-dimethylpyrazol-4-yl)propanamide.
What is the SMILES notation for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(1,5-dimethylpyrazol-4-yl)propanamide?
The canonical SMILES for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(1,5-dimethylpyrazol-4-yl)propanamide is Cc1c(NC(=O)C(C)n2nc(C(F)(F)F)c(Br)c2C)cnn1C.
What is the InChIKey of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(1,5-dimethylpyrazol-4-yl)propanamide?
The InChIKey is RBUDPBYYWXERFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrF3N5O/c1-6-9(5-18-21(6)4)19-12(23)8(3)22-7(2)10(14)11(20-22)13(15,16)17/h5,8H,1-4H3,(H,19,23).
What are the key properties of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(1,5-dimethylpyrazol-4-yl)propanamide?
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(1,5-dimethylpyrazol-4-yl)propanamide has a molecular weight of 394.20 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(1,5-dimethylpyrazol-4-yl)propanamide is sourced from PubChem (CID 4771577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).