N-[[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl]-1-(oxolan-2-yl)methanamine

C22H24FN3O — CID 45244149

IUPACN-[[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl]-1-(oxolan-2-yl)methanamine
SMILESCc1cccc(-n2cc(CNCC3CCCO3)c(-c3cccc(F)c3)n2)c1
InChIInChI=1S/C22H24FN3O/c1-16-5-2-8-20(11-16)26-15-18(13-24-14-21-9-4-10-27-21)22(25-26)17-6-3-7-19(23)12-17/h2-3,5-8,11-12,15,21,24H,4,9-10,13-14H2,1H3
InChIKeyVRGYYZUVTHSXJM-UHFFFAOYSA-N
MW365.45 g/mol
LogP4.26
Rot. Bonds6

About N-[[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl]-1-(oxolan-2-yl)methanamine

N-[[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl]-1-(oxolan-2-yl)methanamine (PubChem CID 45244149) has the molecular formula C22H24FN3O and a molecular weight of 365.45 g/mol. Its IUPAC name is N-[[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl]-1-(oxolan-2-yl)methanamine.

Molecular Properties

Compound NameN-[[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl]-1-(oxolan-2-yl)methanamine
PubChem CID45244149
Molecular FormulaC22H24FN3O
Molecular Weight365.45 g/mol
Exact Mass365.19
IUPAC NameN-[[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl]-1-(oxolan-2-yl)methanamine
SMILESCc1cccc(-n2cc(CNCC3CCCO3)c(-c3cccc(F)c3)n2)c1
InChIInChI=1S/C22H24FN3O/c1-16-5-2-8-20(11-16)26-15-18(13-24-14-21-9-4-10-27-21)22(25-26)17-6-3-7-19(23)12-17/h2-3,5-8,11-12,15,21,24H,4,9-10,13-14H2,1H3
InChIKeyVRGYYZUVTHSXJM-UHFFFAOYSA-N
XLogP4.26
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl]-1-(oxolan-2-yl)methanamine?
The IUPAC name of N-[[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl]-1-(oxolan-2-yl)methanamine (CID 45244149) is N-[[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl]-1-(oxolan-2-yl)methanamine.
What is the SMILES notation for N-[[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl]-1-(oxolan-2-yl)methanamine?
The canonical SMILES for N-[[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl]-1-(oxolan-2-yl)methanamine is Cc1cccc(-n2cc(CNCC3CCCO3)c(-c3cccc(F)c3)n2)c1.
What is the InChIKey of N-[[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl]-1-(oxolan-2-yl)methanamine?
The InChIKey is VRGYYZUVTHSXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O/c1-16-5-2-8-20(11-16)26-15-18(13-24-14-21-9-4-10-27-21)22(25-26)17-6-3-7-19(23)12-17/h2-3,5-8,11-12,15,21,24H,4,9-10,13-14H2,1H3.
What are the key properties of N-[[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl]-1-(oxolan-2-yl)methanamine?
N-[[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl]-1-(oxolan-2-yl)methanamine has a molecular weight of 365.45 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl]-1-(oxolan-2-yl)methanamine is sourced from PubChem (CID 45244149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).