3,3,3-trifluoro-N-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-N-methylpropan-1-amine

C15H18F3N3O — CID 56705988

IUPAC3,3,3-trifluoro-N-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-N-methylpropan-1-amine
SMILESCOc1cccc(-n2cc(CN(C)CCC(F)(F)F)cn2)c1
InChIInChI=1S/C15H18F3N3O/c1-20(7-6-15(16,17)18)10-12-9-19-21(11-12)13-4-3-5-14(8-13)22-2/h3-5,8-9,11H,6-7,10H2,1-2H3
InChIKeyNNSWEYRQMDOTLK-UHFFFAOYSA-N
MW313.32 g/mol
LogP3.27
Rot. Bonds6

About 3,3,3-trifluoro-N-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-N-methylpropan-1-amine

3,3,3-trifluoro-N-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-N-methylpropan-1-amine (PubChem CID 56705988) has the molecular formula C15H18F3N3O and a molecular weight of 313.32 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name3,3,3-trifluoro-N-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-N-methylpropan-1-amine
PubChem CID56705988
Molecular FormulaC15H18F3N3O
Molecular Weight313.32 g/mol
Exact Mass313.14
IUPAC Name3,3,3-trifluoro-N-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-N-methylpropan-1-amine
SMILESCOc1cccc(-n2cc(CN(C)CCC(F)(F)F)cn2)c1
InChIInChI=1S/C15H18F3N3O/c1-20(7-6-15(16,17)18)10-12-9-19-21(11-12)13-4-3-5-14(8-13)22-2/h3-5,8-9,11H,6-7,10H2,1-2H3
InChIKeyNNSWEYRQMDOTLK-UHFFFAOYSA-N
XLogP3.27
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-N-methylpropan-1-amine?
The IUPAC name of 3,3,3-trifluoro-N-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-N-methylpropan-1-amine (CID 56705988) is 3,3,3-trifluoro-N-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-N-methylpropan-1-amine.
What is the SMILES notation for 3,3,3-trifluoro-N-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-N-methylpropan-1-amine?
The canonical SMILES for 3,3,3-trifluoro-N-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-N-methylpropan-1-amine is COc1cccc(-n2cc(CN(C)CCC(F)(F)F)cn2)c1.
What is the InChIKey of 3,3,3-trifluoro-N-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-N-methylpropan-1-amine?
The InChIKey is NNSWEYRQMDOTLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3O/c1-20(7-6-15(16,17)18)10-12-9-19-21(11-12)13-4-3-5-14(8-13)22-2/h3-5,8-9,11H,6-7,10H2,1-2H3.
What are the key properties of 3,3,3-trifluoro-N-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-N-methylpropan-1-amine?
3,3,3-trifluoro-N-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-N-methylpropan-1-amine has a molecular weight of 313.32 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-N-methylpropan-1-amine is sourced from PubChem (CID 56705988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).