N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1-[3-(2,2,2-trifluoroethoxy)phenyl]methanamine;hydrochloride

C14H17ClF3N3O — CID 56817429

IUPACN-[(5-methyl-1H-pyrazol-4-yl)methyl]-1-[3-(2,2,2-trifluoroethoxy)phenyl]methanamine;hydrochloride
SMILESCc1[nH]ncc1CNCc1cccc(OCC(F)(F)F)c1.Cl
InChIInChI=1S/C14H16F3N3O.ClH/c1-10-12(8-19-20-10)7-18-6-11-3-2-4-13(5-11)21-9-14(15,16)17;/h2-5,8,18H,6-7,9H2,1H3,(H,19,20);1H
InChIKeyHGAVJMOXAQBXKR-UHFFFAOYSA-N
MW335.76 g/mol
LogP3.37
Rot. Bonds6

About N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1-[3-(2,2,2-trifluoroethoxy)phenyl]methanamine;hydrochloride

N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1-[3-(2,2,2-trifluoroethoxy)phenyl]methanamine;hydrochloride (PubChem CID 56817429) has the molecular formula C14H17ClF3N3O and a molecular weight of 335.76 g/mol. Its IUPAC name is N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1-[3-(2,2,2-trifluoroethoxy)phenyl]methanamine;hydrochloride.

Molecular Properties

Compound NameN-[(5-methyl-1H-pyrazol-4-yl)methyl]-1-[3-(2,2,2-trifluoroethoxy)phenyl]methanamine;hydrochloride
PubChem CID56817429
Molecular FormulaC14H17ClF3N3O
Molecular Weight335.76 g/mol
Exact Mass335.10
IUPAC NameN-[(5-methyl-1H-pyrazol-4-yl)methyl]-1-[3-(2,2,2-trifluoroethoxy)phenyl]methanamine;hydrochloride
SMILESCc1[nH]ncc1CNCc1cccc(OCC(F)(F)F)c1.Cl
InChIInChI=1S/C14H16F3N3O.ClH/c1-10-12(8-19-20-10)7-18-6-11-3-2-4-13(5-11)21-9-14(15,16)17;/h2-5,8,18H,6-7,9H2,1H3,(H,19,20);1H
InChIKeyHGAVJMOXAQBXKR-UHFFFAOYSA-N
XLogP3.37
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.76
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1-[3-(2,2,2-trifluoroethoxy)phenyl]methanamine;hydrochloride?
The IUPAC name of N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1-[3-(2,2,2-trifluoroethoxy)phenyl]methanamine;hydrochloride (CID 56817429) is N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1-[3-(2,2,2-trifluoroethoxy)phenyl]methanamine;hydrochloride.
What is the SMILES notation for N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1-[3-(2,2,2-trifluoroethoxy)phenyl]methanamine;hydrochloride?
The canonical SMILES for N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1-[3-(2,2,2-trifluoroethoxy)phenyl]methanamine;hydrochloride is Cc1[nH]ncc1CNCc1cccc(OCC(F)(F)F)c1.Cl.
What is the InChIKey of N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1-[3-(2,2,2-trifluoroethoxy)phenyl]methanamine;hydrochloride?
The InChIKey is HGAVJMOXAQBXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O.ClH/c1-10-12(8-19-20-10)7-18-6-11-3-2-4-13(5-11)21-9-14(15,16)17;/h2-5,8,18H,6-7,9H2,1H3,(H,19,20);1H.
What are the key properties of N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1-[3-(2,2,2-trifluoroethoxy)phenyl]methanamine;hydrochloride?
N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1-[3-(2,2,2-trifluoroethoxy)phenyl]methanamine;hydrochloride has a molecular weight of 335.76 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1-[3-(2,2,2-trifluoroethoxy)phenyl]methanamine;hydrochloride is sourced from PubChem (CID 56817429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).