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

C24H28FN3O — CID 25365400

IUPACN-[[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl]-N-methyl-1-(oxan-4-yl)methanamine
SMILESCc1ccc(-n2cc(CN(C)CC3CCOCC3)c(-c3ccc(F)cc3)n2)cc1
InChIInChI=1S/C24H28FN3O/c1-18-3-9-23(10-4-18)28-17-21(16-27(2)15-19-11-13-29-14-12-19)24(26-28)20-5-7-22(25)8-6-20/h3-10,17,19H,11-16H2,1-2H3
InChIKeyZPUKUYRTVSMBMU-UHFFFAOYSA-N
MW393.51 g/mol
LogP4.85
Rot. Bonds6

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

N-[[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl]-N-methyl-1-(oxan-4-yl)methanamine (PubChem CID 25365400) has the molecular formula C24H28FN3O and a molecular weight of 393.51 g/mol. Its IUPAC name is N-[[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl]-N-methyl-1-(oxan-4-yl)methanamine.

Molecular Properties

Compound NameN-[[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl]-N-methyl-1-(oxan-4-yl)methanamine
PubChem CID25365400
Molecular FormulaC24H28FN3O
Molecular Weight393.51 g/mol
Exact Mass393.22
IUPAC NameN-[[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl]-N-methyl-1-(oxan-4-yl)methanamine
SMILESCc1ccc(-n2cc(CN(C)CC3CCOCC3)c(-c3ccc(F)cc3)n2)cc1
InChIInChI=1S/C24H28FN3O/c1-18-3-9-23(10-4-18)28-17-21(16-27(2)15-19-11-13-29-14-12-19)24(26-28)20-5-7-22(25)8-6-20/h3-10,17,19H,11-16H2,1-2H3
InChIKeyZPUKUYRTVSMBMU-UHFFFAOYSA-N
XLogP4.85
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl]-N-methyl-1-(oxan-4-yl)methanamine?
The IUPAC name of N-[[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl]-N-methyl-1-(oxan-4-yl)methanamine (CID 25365400) is N-[[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl]-N-methyl-1-(oxan-4-yl)methanamine.
What is the SMILES notation for N-[[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl]-N-methyl-1-(oxan-4-yl)methanamine?
The canonical SMILES for N-[[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl]-N-methyl-1-(oxan-4-yl)methanamine is Cc1ccc(-n2cc(CN(C)CC3CCOCC3)c(-c3ccc(F)cc3)n2)cc1.
What is the InChIKey of N-[[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl]-N-methyl-1-(oxan-4-yl)methanamine?
The InChIKey is ZPUKUYRTVSMBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O/c1-18-3-9-23(10-4-18)28-17-21(16-27(2)15-19-11-13-29-14-12-19)24(26-28)20-5-7-22(25)8-6-20/h3-10,17,19H,11-16H2,1-2H3.
What are the key properties of N-[[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl]-N-methyl-1-(oxan-4-yl)methanamine?
N-[[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl]-N-methyl-1-(oxan-4-yl)methanamine has a molecular weight of 393.51 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl]-N-methyl-1-(oxan-4-yl)methanamine is sourced from PubChem (CID 25365400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).