1-[1-(3-chlorophenyl)-5-(4-phenoxyphenyl)pyrazol-3-yl]-N-methylpropan-1-amine

C25H24ClN3O — CID 139994636

IUPAC1-[1-(3-chlorophenyl)-5-(4-phenoxyphenyl)pyrazol-3-yl]-N-methylpropan-1-amine
SMILESCCC(NC)c1cc(-c2ccc(Oc3ccccc3)cc2)n(-c2cccc(Cl)c2)n1
InChIInChI=1S/C25H24ClN3O/c1-3-23(27-2)24-17-25(29(28-24)20-9-7-8-19(26)16-20)18-12-14-22(15-13-18)30-21-10-5-4-6-11-21/h4-17,23,27H,3H2,1-2H3
InChIKeyWUQJJQNDJBKQBP-UHFFFAOYSA-N
MW417.94 g/mol
LogP6.66
Rot. Bonds7

About 1-[1-(3-chlorophenyl)-5-(4-phenoxyphenyl)pyrazol-3-yl]-N-methylpropan-1-amine

1-[1-(3-chlorophenyl)-5-(4-phenoxyphenyl)pyrazol-3-yl]-N-methylpropan-1-amine (PubChem CID 139994636) has the molecular formula C25H24ClN3O and a molecular weight of 417.94 g/mol. Its IUPAC name is 1-[1-(3-chlorophenyl)-5-(4-phenoxyphenyl)pyrazol-3-yl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name1-[1-(3-chlorophenyl)-5-(4-phenoxyphenyl)pyrazol-3-yl]-N-methylpropan-1-amine
PubChem CID139994636
Molecular FormulaC25H24ClN3O
Molecular Weight417.94 g/mol
Exact Mass417.16
IUPAC Name1-[1-(3-chlorophenyl)-5-(4-phenoxyphenyl)pyrazol-3-yl]-N-methylpropan-1-amine
SMILESCCC(NC)c1cc(-c2ccc(Oc3ccccc3)cc2)n(-c2cccc(Cl)c2)n1
InChIInChI=1S/C25H24ClN3O/c1-3-23(27-2)24-17-25(29(28-24)20-9-7-8-19(26)16-20)18-12-14-22(15-13-18)30-21-10-5-4-6-11-21/h4-17,23,27H,3H2,1-2H3
InChIKeyWUQJJQNDJBKQBP-UHFFFAOYSA-N
XLogP6.66
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.94
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chlorophenyl)-5-(4-phenoxyphenyl)pyrazol-3-yl]-N-methylpropan-1-amine?
The IUPAC name of 1-[1-(3-chlorophenyl)-5-(4-phenoxyphenyl)pyrazol-3-yl]-N-methylpropan-1-amine (CID 139994636) is 1-[1-(3-chlorophenyl)-5-(4-phenoxyphenyl)pyrazol-3-yl]-N-methylpropan-1-amine.
What is the SMILES notation for 1-[1-(3-chlorophenyl)-5-(4-phenoxyphenyl)pyrazol-3-yl]-N-methylpropan-1-amine?
The canonical SMILES for 1-[1-(3-chlorophenyl)-5-(4-phenoxyphenyl)pyrazol-3-yl]-N-methylpropan-1-amine is CCC(NC)c1cc(-c2ccc(Oc3ccccc3)cc2)n(-c2cccc(Cl)c2)n1.
What is the InChIKey of 1-[1-(3-chlorophenyl)-5-(4-phenoxyphenyl)pyrazol-3-yl]-N-methylpropan-1-amine?
The InChIKey is WUQJJQNDJBKQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O/c1-3-23(27-2)24-17-25(29(28-24)20-9-7-8-19(26)16-20)18-12-14-22(15-13-18)30-21-10-5-4-6-11-21/h4-17,23,27H,3H2,1-2H3.
What are the key properties of 1-[1-(3-chlorophenyl)-5-(4-phenoxyphenyl)pyrazol-3-yl]-N-methylpropan-1-amine?
1-[1-(3-chlorophenyl)-5-(4-phenoxyphenyl)pyrazol-3-yl]-N-methylpropan-1-amine has a molecular weight of 417.94 g/mol, XLogP of 6.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chlorophenyl)-5-(4-phenoxyphenyl)pyrazol-3-yl]-N-methylpropan-1-amine is sourced from PubChem (CID 139994636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).