N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1-(5-methyl-1H-pyrazol-4-yl)methanamine;hydrochloride

C17H23ClFN3O — CID 56819820

IUPACN-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1-(5-methyl-1H-pyrazol-4-yl)methanamine;hydrochloride
SMILESCc1[nH]ncc1CNCC1(c2cccc(F)c2)CCOCC1.Cl
InChIInChI=1S/C17H22FN3O.ClH/c1-13-14(11-20-21-13)10-19-12-17(5-7-22-8-6-17)15-3-2-4-16(18)9-15;/h2-4,9,11,19H,5-8,10,12H2,1H3,(H,20,21);1H
InChIKeyXCWZUMDSFSUWGK-UHFFFAOYSA-N
MW339.84 g/mol
LogP3.12
Rot. Bonds5

About N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1-(5-methyl-1H-pyrazol-4-yl)methanamine;hydrochloride

N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1-(5-methyl-1H-pyrazol-4-yl)methanamine;hydrochloride (PubChem CID 56819820) has the molecular formula C17H23ClFN3O and a molecular weight of 339.84 g/mol. Its IUPAC name is N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1-(5-methyl-1H-pyrazol-4-yl)methanamine;hydrochloride.

Molecular Properties

Compound NameN-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1-(5-methyl-1H-pyrazol-4-yl)methanamine;hydrochloride
PubChem CID56819820
Molecular FormulaC17H23ClFN3O
Molecular Weight339.84 g/mol
Exact Mass339.15
IUPAC NameN-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1-(5-methyl-1H-pyrazol-4-yl)methanamine;hydrochloride
SMILESCc1[nH]ncc1CNCC1(c2cccc(F)c2)CCOCC1.Cl
InChIInChI=1S/C17H22FN3O.ClH/c1-13-14(11-20-21-13)10-19-12-17(5-7-22-8-6-17)15-3-2-4-16(18)9-15;/h2-4,9,11,19H,5-8,10,12H2,1H3,(H,20,21);1H
InChIKeyXCWZUMDSFSUWGK-UHFFFAOYSA-N
XLogP3.12
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.84
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1-(5-methyl-1H-pyrazol-4-yl)methanamine;hydrochloride?
The IUPAC name of N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1-(5-methyl-1H-pyrazol-4-yl)methanamine;hydrochloride (CID 56819820) is N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1-(5-methyl-1H-pyrazol-4-yl)methanamine;hydrochloride.
What is the SMILES notation for N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1-(5-methyl-1H-pyrazol-4-yl)methanamine;hydrochloride?
The canonical SMILES for N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1-(5-methyl-1H-pyrazol-4-yl)methanamine;hydrochloride is Cc1[nH]ncc1CNCC1(c2cccc(F)c2)CCOCC1.Cl.
What is the InChIKey of N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1-(5-methyl-1H-pyrazol-4-yl)methanamine;hydrochloride?
The InChIKey is XCWZUMDSFSUWGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3O.ClH/c1-13-14(11-20-21-13)10-19-12-17(5-7-22-8-6-17)15-3-2-4-16(18)9-15;/h2-4,9,11,19H,5-8,10,12H2,1H3,(H,20,21);1H.
What are the key properties of N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1-(5-methyl-1H-pyrazol-4-yl)methanamine;hydrochloride?
N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1-(5-methyl-1H-pyrazol-4-yl)methanamine;hydrochloride has a molecular weight of 339.84 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1-(5-methyl-1H-pyrazol-4-yl)methanamine;hydrochloride is sourced from PubChem (CID 56819820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).