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

C17H24ClN3O2 — CID 56816245

IUPACN-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-1-(oxan-3-yl)methanamine;hydrochloride
SMILESCOc1ccc(-c2[nH]ncc2CNCC2CCCOC2)cc1.Cl
InChIInChI=1S/C17H23N3O2.ClH/c1-21-16-6-4-14(5-7-16)17-15(11-19-20-17)10-18-9-13-3-2-8-22-12-13;/h4-7,11,13,18H,2-3,8-10,12H2,1H3,(H,19,20);1H
InChIKeyFGQHMRQRQZFUFU-UHFFFAOYSA-N
MW337.85 g/mol
LogP3.02
Rot. Bonds6

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

N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-1-(oxan-3-yl)methanamine;hydrochloride (PubChem CID 56816245) has the molecular formula C17H24ClN3O2 and a molecular weight of 337.85 g/mol. Its IUPAC name is N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-1-(oxan-3-yl)methanamine;hydrochloride.

Molecular Properties

Compound NameN-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-1-(oxan-3-yl)methanamine;hydrochloride
PubChem CID56816245
Molecular FormulaC17H24ClN3O2
Molecular Weight337.85 g/mol
Exact Mass337.16
IUPAC NameN-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-1-(oxan-3-yl)methanamine;hydrochloride
SMILESCOc1ccc(-c2[nH]ncc2CNCC2CCCOC2)cc1.Cl
InChIInChI=1S/C17H23N3O2.ClH/c1-21-16-6-4-14(5-7-16)17-15(11-19-20-17)10-18-9-13-3-2-8-22-12-13;/h4-7,11,13,18H,2-3,8-10,12H2,1H3,(H,19,20);1H
InChIKeyFGQHMRQRQZFUFU-UHFFFAOYSA-N
XLogP3.02
TPSA59.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.85
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-1-(oxan-3-yl)methanamine;hydrochloride?
The IUPAC name of N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-1-(oxan-3-yl)methanamine;hydrochloride (CID 56816245) is N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-1-(oxan-3-yl)methanamine;hydrochloride.
What is the SMILES notation for N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-1-(oxan-3-yl)methanamine;hydrochloride?
The canonical SMILES for N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-1-(oxan-3-yl)methanamine;hydrochloride is COc1ccc(-c2[nH]ncc2CNCC2CCCOC2)cc1.Cl.
What is the InChIKey of N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-1-(oxan-3-yl)methanamine;hydrochloride?
The InChIKey is FGQHMRQRQZFUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2.ClH/c1-21-16-6-4-14(5-7-16)17-15(11-19-20-17)10-18-9-13-3-2-8-22-12-13;/h4-7,11,13,18H,2-3,8-10,12H2,1H3,(H,19,20);1H.
What are the key properties of N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-1-(oxan-3-yl)methanamine;hydrochloride?
N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-1-(oxan-3-yl)methanamine;hydrochloride has a molecular weight of 337.85 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-1-(oxan-3-yl)methanamine;hydrochloride is sourced from PubChem (CID 56816245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).