N-[(1-ethyl-5-fluoro-3-methylpyrazol-4-yl)methyl]-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanamine

C13H17F4N5 — CID 122169256

IUPACN-[(1-ethyl-5-fluoro-3-methylpyrazol-4-yl)methyl]-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanamine
SMILESCCn1nc(C)c(CNCc2cc(C(F)(F)F)nn2C)c1F
InChIInChI=1S/C13H17F4N5/c1-4-22-12(14)10(8(2)19-22)7-18-6-9-5-11(13(15,16)17)20-21(9)3/h5,18H,4,6-7H2,1-3H3
InChIKeyDBGIZHYPLVVADG-UHFFFAOYSA-N
MW319.31 g/mol
LogP2.39
Rot. Bonds5

About N-[(1-ethyl-5-fluoro-3-methylpyrazol-4-yl)methyl]-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanamine

N-[(1-ethyl-5-fluoro-3-methylpyrazol-4-yl)methyl]-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanamine (PubChem CID 122169256) has the molecular formula C13H17F4N5 and a molecular weight of 319.31 g/mol. Its IUPAC name is N-[(1-ethyl-5-fluoro-3-methylpyrazol-4-yl)methyl]-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanamine.

Molecular Properties

Compound NameN-[(1-ethyl-5-fluoro-3-methylpyrazol-4-yl)methyl]-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanamine
PubChem CID122169256
Molecular FormulaC13H17F4N5
Molecular Weight319.31 g/mol
Exact Mass319.14
IUPAC NameN-[(1-ethyl-5-fluoro-3-methylpyrazol-4-yl)methyl]-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanamine
SMILESCCn1nc(C)c(CNCc2cc(C(F)(F)F)nn2C)c1F
InChIInChI=1S/C13H17F4N5/c1-4-22-12(14)10(8(2)19-22)7-18-6-9-5-11(13(15,16)17)20-21(9)3/h5,18H,4,6-7H2,1-3H3
InChIKeyDBGIZHYPLVVADG-UHFFFAOYSA-N
XLogP2.39
TPSA47.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1-ethyl-5-fluoro-3-methylpyrazol-4-yl)methyl]-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanamine?
The IUPAC name of N-[(1-ethyl-5-fluoro-3-methylpyrazol-4-yl)methyl]-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanamine (CID 122169256) is N-[(1-ethyl-5-fluoro-3-methylpyrazol-4-yl)methyl]-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanamine.
What is the SMILES notation for N-[(1-ethyl-5-fluoro-3-methylpyrazol-4-yl)methyl]-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanamine?
The canonical SMILES for N-[(1-ethyl-5-fluoro-3-methylpyrazol-4-yl)methyl]-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanamine is CCn1nc(C)c(CNCc2cc(C(F)(F)F)nn2C)c1F.
What is the InChIKey of N-[(1-ethyl-5-fluoro-3-methylpyrazol-4-yl)methyl]-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanamine?
The InChIKey is DBGIZHYPLVVADG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F4N5/c1-4-22-12(14)10(8(2)19-22)7-18-6-9-5-11(13(15,16)17)20-21(9)3/h5,18H,4,6-7H2,1-3H3.
What are the key properties of N-[(1-ethyl-5-fluoro-3-methylpyrazol-4-yl)methyl]-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanamine?
N-[(1-ethyl-5-fluoro-3-methylpyrazol-4-yl)methyl]-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanamine has a molecular weight of 319.31 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethyl-5-fluoro-3-methylpyrazol-4-yl)methyl]-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanamine is sourced from PubChem (CID 122169256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).