3-(4-bromo-3-methylpyrazol-1-yl)-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]propanamide

C13H15BrF3N5O2 — CID 4777225

IUPAC3-(4-bromo-3-methylpyrazol-1-yl)-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]propanamide
SMILESCc1nn(CCC(=O)Nc2cnn(COCC(F)(F)F)c2)cc1Br
InChIInChI=1S/C13H15BrF3N5O2/c1-9-11(14)6-21(20-9)3-2-12(23)19-10-4-18-22(5-10)8-24-7-13(15,16)17/h4-6H,2-3,7-8H2,1H3,(H,19,23)
InChIKeyJWXYUBYSOQKOCS-UHFFFAOYSA-N
MW410.19 g/mol
LogP2.72
Rot. Bonds7

About 3-(4-bromo-3-methylpyrazol-1-yl)-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]propanamide

3-(4-bromo-3-methylpyrazol-1-yl)-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]propanamide (PubChem CID 4777225) has the molecular formula C13H15BrF3N5O2 and a molecular weight of 410.19 g/mol. Its IUPAC name is 3-(4-bromo-3-methylpyrazol-1-yl)-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]propanamide.

Molecular Properties

Compound Name3-(4-bromo-3-methylpyrazol-1-yl)-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]propanamide
PubChem CID4777225
Molecular FormulaC13H15BrF3N5O2
Molecular Weight410.19 g/mol
Exact Mass409.04
IUPAC Name3-(4-bromo-3-methylpyrazol-1-yl)-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]propanamide
SMILESCc1nn(CCC(=O)Nc2cnn(COCC(F)(F)F)c2)cc1Br
InChIInChI=1S/C13H15BrF3N5O2/c1-9-11(14)6-21(20-9)3-2-12(23)19-10-4-18-22(5-10)8-24-7-13(15,16)17/h4-6H,2-3,7-8H2,1H3,(H,19,23)
InChIKeyJWXYUBYSOQKOCS-UHFFFAOYSA-N
XLogP2.72
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.19
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-methylpyrazol-1-yl)-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]propanamide?
The IUPAC name of 3-(4-bromo-3-methylpyrazol-1-yl)-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]propanamide (CID 4777225) is 3-(4-bromo-3-methylpyrazol-1-yl)-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]propanamide.
What is the SMILES notation for 3-(4-bromo-3-methylpyrazol-1-yl)-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]propanamide?
The canonical SMILES for 3-(4-bromo-3-methylpyrazol-1-yl)-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]propanamide is Cc1nn(CCC(=O)Nc2cnn(COCC(F)(F)F)c2)cc1Br.
What is the InChIKey of 3-(4-bromo-3-methylpyrazol-1-yl)-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]propanamide?
The InChIKey is JWXYUBYSOQKOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrF3N5O2/c1-9-11(14)6-21(20-9)3-2-12(23)19-10-4-18-22(5-10)8-24-7-13(15,16)17/h4-6H,2-3,7-8H2,1H3,(H,19,23).
What are the key properties of 3-(4-bromo-3-methylpyrazol-1-yl)-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]propanamide?
3-(4-bromo-3-methylpyrazol-1-yl)-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]propanamide has a molecular weight of 410.19 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-methylpyrazol-1-yl)-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]propanamide is sourced from PubChem (CID 4777225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).