N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1-[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methanamine;hydrochloride

C13H16ClF3N4O — CID 56817423

IUPACN-[(5-methyl-1H-pyrazol-4-yl)methyl]-1-[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methanamine;hydrochloride
SMILESCc1[nH]ncc1CNCc1ccnc(OCC(F)(F)F)c1.Cl
InChIInChI=1S/C13H15F3N4O.ClH/c1-9-11(7-19-20-9)6-17-5-10-2-3-18-12(4-10)21-8-13(14,15)16;/h2-4,7,17H,5-6,8H2,1H3,(H,19,20);1H
InChIKeyWZOZKIKTMHNRGF-UHFFFAOYSA-N
MW336.75 g/mol
LogP2.77
Rot. Bonds6

About N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1-[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methanamine;hydrochloride

N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1-[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methanamine;hydrochloride (PubChem CID 56817423) has the molecular formula C13H16ClF3N4O and a molecular weight of 336.75 g/mol. Its IUPAC name is N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1-[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methanamine;hydrochloride.

Molecular Properties

Compound NameN-[(5-methyl-1H-pyrazol-4-yl)methyl]-1-[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methanamine;hydrochloride
PubChem CID56817423
Molecular FormulaC13H16ClF3N4O
Molecular Weight336.75 g/mol
Exact Mass336.10
IUPAC NameN-[(5-methyl-1H-pyrazol-4-yl)methyl]-1-[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methanamine;hydrochloride
SMILESCc1[nH]ncc1CNCc1ccnc(OCC(F)(F)F)c1.Cl
InChIInChI=1S/C13H15F3N4O.ClH/c1-9-11(7-19-20-9)6-17-5-10-2-3-18-12(4-10)21-8-13(14,15)16;/h2-4,7,17H,5-6,8H2,1H3,(H,19,20);1H
InChIKeyWZOZKIKTMHNRGF-UHFFFAOYSA-N
XLogP2.77
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.75
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1-[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methanamine;hydrochloride?
The IUPAC name of N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1-[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methanamine;hydrochloride (CID 56817423) is N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1-[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methanamine;hydrochloride.
What is the SMILES notation for N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1-[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methanamine;hydrochloride?
The canonical SMILES for N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1-[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methanamine;hydrochloride is Cc1[nH]ncc1CNCc1ccnc(OCC(F)(F)F)c1.Cl.
What is the InChIKey of N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1-[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methanamine;hydrochloride?
The InChIKey is WZOZKIKTMHNRGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N4O.ClH/c1-9-11(7-19-20-9)6-17-5-10-2-3-18-12(4-10)21-8-13(14,15)16;/h2-4,7,17H,5-6,8H2,1H3,(H,19,20);1H.
What are the key properties of N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1-[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methanamine;hydrochloride?
N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1-[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methanamine;hydrochloride has a molecular weight of 336.75 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1-[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methanamine;hydrochloride is sourced from PubChem (CID 56817423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).