3-[4-(1H-pyrazol-4-yl)phenyl]-3-[2-(trifluoromethoxy)phenyl]propan-1-amine

C19H18F3N3O — CID 59446761

IUPAC3-[4-(1H-pyrazol-4-yl)phenyl]-3-[2-(trifluoromethoxy)phenyl]propan-1-amine
SMILESNCCC(c1ccc(-c2cn[nH]c2)cc1)c1ccccc1OC(F)(F)F
InChIInChI=1S/C19H18F3N3O/c20-19(21,22)26-18-4-2-1-3-17(18)16(9-10-23)14-7-5-13(6-8-14)15-11-24-25-12-15/h1-8,11-12,16H,9-10,23H2,(H,24,25)
InChIKeyAQVGDPAKWDQVIM-UHFFFAOYSA-N
MW361.37 g/mol
LogP4.46
Rot. Bonds6

About 3-[4-(1H-pyrazol-4-yl)phenyl]-3-[2-(trifluoromethoxy)phenyl]propan-1-amine

3-[4-(1H-pyrazol-4-yl)phenyl]-3-[2-(trifluoromethoxy)phenyl]propan-1-amine (PubChem CID 59446761) has the molecular formula C19H18F3N3O and a molecular weight of 361.37 g/mol. Its IUPAC name is 3-[4-(1H-pyrazol-4-yl)phenyl]-3-[2-(trifluoromethoxy)phenyl]propan-1-amine.

Molecular Properties

Compound Name3-[4-(1H-pyrazol-4-yl)phenyl]-3-[2-(trifluoromethoxy)phenyl]propan-1-amine
PubChem CID59446761
Molecular FormulaC19H18F3N3O
Molecular Weight361.37 g/mol
Exact Mass361.14
IUPAC Name3-[4-(1H-pyrazol-4-yl)phenyl]-3-[2-(trifluoromethoxy)phenyl]propan-1-amine
SMILESNCCC(c1ccc(-c2cn[nH]c2)cc1)c1ccccc1OC(F)(F)F
InChIInChI=1S/C19H18F3N3O/c20-19(21,22)26-18-4-2-1-3-17(18)16(9-10-23)14-7-5-13(6-8-14)15-11-24-25-12-15/h1-8,11-12,16H,9-10,23H2,(H,24,25)
InChIKeyAQVGDPAKWDQVIM-UHFFFAOYSA-N
XLogP4.46
TPSA63.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.37
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1H-pyrazol-4-yl)phenyl]-3-[2-(trifluoromethoxy)phenyl]propan-1-amine?
The IUPAC name of 3-[4-(1H-pyrazol-4-yl)phenyl]-3-[2-(trifluoromethoxy)phenyl]propan-1-amine (CID 59446761) is 3-[4-(1H-pyrazol-4-yl)phenyl]-3-[2-(trifluoromethoxy)phenyl]propan-1-amine.
What is the SMILES notation for 3-[4-(1H-pyrazol-4-yl)phenyl]-3-[2-(trifluoromethoxy)phenyl]propan-1-amine?
The canonical SMILES for 3-[4-(1H-pyrazol-4-yl)phenyl]-3-[2-(trifluoromethoxy)phenyl]propan-1-amine is NCCC(c1ccc(-c2cn[nH]c2)cc1)c1ccccc1OC(F)(F)F.
What is the InChIKey of 3-[4-(1H-pyrazol-4-yl)phenyl]-3-[2-(trifluoromethoxy)phenyl]propan-1-amine?
The InChIKey is AQVGDPAKWDQVIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O/c20-19(21,22)26-18-4-2-1-3-17(18)16(9-10-23)14-7-5-13(6-8-14)15-11-24-25-12-15/h1-8,11-12,16H,9-10,23H2,(H,24,25).
What are the key properties of 3-[4-(1H-pyrazol-4-yl)phenyl]-3-[2-(trifluoromethoxy)phenyl]propan-1-amine?
3-[4-(1H-pyrazol-4-yl)phenyl]-3-[2-(trifluoromethoxy)phenyl]propan-1-amine has a molecular weight of 361.37 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1H-pyrazol-4-yl)phenyl]-3-[2-(trifluoromethoxy)phenyl]propan-1-amine is sourced from PubChem (CID 59446761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).