3-(3H-pyrazol-4-yl)-1-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]azetidin-1-yl]propan-1-one

C19H22F3N3O2 — CID 165091773

IUPAC3-(3H-pyrazol-4-yl)-1-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]azetidin-1-yl]propan-1-one
SMILESCC(C)(Oc1ccc(C2CN(C(=O)CCC3=CN=NC3)C2)cc1)C(F)(F)F
InChIInChI=1S/C19H22F3N3O2/c1-18(2,19(20,21)22)27-16-6-4-14(5-7-16)15-11-25(12-15)17(26)8-3-13-9-23-24-10-13/h4-7,9,15H,3,8,10-12H2,1-2H3
InChIKeyWVFVPAMRFPXJMJ-UHFFFAOYSA-N
MW381.40 g/mol
LogP4.46
Rot. Bonds6

About 3-(3H-pyrazol-4-yl)-1-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]azetidin-1-yl]propan-1-one

3-(3H-pyrazol-4-yl)-1-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]azetidin-1-yl]propan-1-one (PubChem CID 165091773) has the molecular formula C19H22F3N3O2 and a molecular weight of 381.40 g/mol. Its IUPAC name is 3-(3H-pyrazol-4-yl)-1-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]azetidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3H-pyrazol-4-yl)-1-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]azetidin-1-yl]propan-1-one
PubChem CID165091773
Molecular FormulaC19H22F3N3O2
Molecular Weight381.40 g/mol
Exact Mass381.17
IUPAC Name3-(3H-pyrazol-4-yl)-1-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]azetidin-1-yl]propan-1-one
SMILESCC(C)(Oc1ccc(C2CN(C(=O)CCC3=CN=NC3)C2)cc1)C(F)(F)F
InChIInChI=1S/C19H22F3N3O2/c1-18(2,19(20,21)22)27-16-6-4-14(5-7-16)15-11-25(12-15)17(26)8-3-13-9-23-24-10-13/h4-7,9,15H,3,8,10-12H2,1-2H3
InChIKeyWVFVPAMRFPXJMJ-UHFFFAOYSA-N
XLogP4.46
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3H-pyrazol-4-yl)-1-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]azetidin-1-yl]propan-1-one?
The IUPAC name of 3-(3H-pyrazol-4-yl)-1-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]azetidin-1-yl]propan-1-one (CID 165091773) is 3-(3H-pyrazol-4-yl)-1-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]azetidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3H-pyrazol-4-yl)-1-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]azetidin-1-yl]propan-1-one?
The canonical SMILES for 3-(3H-pyrazol-4-yl)-1-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]azetidin-1-yl]propan-1-one is CC(C)(Oc1ccc(C2CN(C(=O)CCC3=CN=NC3)C2)cc1)C(F)(F)F.
What is the InChIKey of 3-(3H-pyrazol-4-yl)-1-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]azetidin-1-yl]propan-1-one?
The InChIKey is WVFVPAMRFPXJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N3O2/c1-18(2,19(20,21)22)27-16-6-4-14(5-7-16)15-11-25(12-15)17(26)8-3-13-9-23-24-10-13/h4-7,9,15H,3,8,10-12H2,1-2H3.
What are the key properties of 3-(3H-pyrazol-4-yl)-1-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]azetidin-1-yl]propan-1-one?
3-(3H-pyrazol-4-yl)-1-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]azetidin-1-yl]propan-1-one has a molecular weight of 381.40 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3H-pyrazol-4-yl)-1-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]azetidin-1-yl]propan-1-one is sourced from PubChem (CID 165091773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).