[3-[3-[3-[4-(trifluoromethyl)phenoxy]-1H-pyrazol-5-yl]phenyl]oxetan-3-yl]carbamic acid

C20H16F3N3O4 — CID 67111092

IUPAC[3-[3-[3-[4-(trifluoromethyl)phenoxy]-1H-pyrazol-5-yl]phenyl]oxetan-3-yl]carbamic acid
SMILESO=C(O)NC1(c2cccc(-c3cc(Oc4ccc(C(F)(F)F)cc4)n[nH]3)c2)COC1
InChIInChI=1S/C20H16F3N3O4/c21-20(22,23)13-4-6-15(7-5-13)30-17-9-16(25-26-17)12-2-1-3-14(8-12)19(10-29-11-19)24-18(27)28/h1-9,24H,10-11H2,(H,25,26)(H,27,28)
InChIKeyKELKWXUXQLWJIS-UHFFFAOYSA-N
MW419.36 g/mol
LogP4.38
Rot. Bonds5

About [3-[3-[3-[4-(trifluoromethyl)phenoxy]-1H-pyrazol-5-yl]phenyl]oxetan-3-yl]carbamic acid

[3-[3-[3-[4-(trifluoromethyl)phenoxy]-1H-pyrazol-5-yl]phenyl]oxetan-3-yl]carbamic acid (PubChem CID 67111092) has the molecular formula C20H16F3N3O4 and a molecular weight of 419.36 g/mol. Its IUPAC name is [3-[3-[3-[4-(trifluoromethyl)phenoxy]-1H-pyrazol-5-yl]phenyl]oxetan-3-yl]carbamic acid.

Molecular Properties

Compound Name[3-[3-[3-[4-(trifluoromethyl)phenoxy]-1H-pyrazol-5-yl]phenyl]oxetan-3-yl]carbamic acid
PubChem CID67111092
Molecular FormulaC20H16F3N3O4
Molecular Weight419.36 g/mol
Exact Mass419.11
IUPAC Name[3-[3-[3-[4-(trifluoromethyl)phenoxy]-1H-pyrazol-5-yl]phenyl]oxetan-3-yl]carbamic acid
SMILESO=C(O)NC1(c2cccc(-c3cc(Oc4ccc(C(F)(F)F)cc4)n[nH]3)c2)COC1
InChIInChI=1S/C20H16F3N3O4/c21-20(22,23)13-4-6-15(7-5-13)30-17-9-16(25-26-17)12-2-1-3-14(8-12)19(10-29-11-19)24-18(27)28/h1-9,24H,10-11H2,(H,25,26)(H,27,28)
InChIKeyKELKWXUXQLWJIS-UHFFFAOYSA-N
XLogP4.38
TPSA96.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.36
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[3-[3-[4-(trifluoromethyl)phenoxy]-1H-pyrazol-5-yl]phenyl]oxetan-3-yl]carbamic acid?
The IUPAC name of [3-[3-[3-[4-(trifluoromethyl)phenoxy]-1H-pyrazol-5-yl]phenyl]oxetan-3-yl]carbamic acid (CID 67111092) is [3-[3-[3-[4-(trifluoromethyl)phenoxy]-1H-pyrazol-5-yl]phenyl]oxetan-3-yl]carbamic acid.
What is the SMILES notation for [3-[3-[3-[4-(trifluoromethyl)phenoxy]-1H-pyrazol-5-yl]phenyl]oxetan-3-yl]carbamic acid?
The canonical SMILES for [3-[3-[3-[4-(trifluoromethyl)phenoxy]-1H-pyrazol-5-yl]phenyl]oxetan-3-yl]carbamic acid is O=C(O)NC1(c2cccc(-c3cc(Oc4ccc(C(F)(F)F)cc4)n[nH]3)c2)COC1.
What is the InChIKey of [3-[3-[3-[4-(trifluoromethyl)phenoxy]-1H-pyrazol-5-yl]phenyl]oxetan-3-yl]carbamic acid?
The InChIKey is KELKWXUXQLWJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O4/c21-20(22,23)13-4-6-15(7-5-13)30-17-9-16(25-26-17)12-2-1-3-14(8-12)19(10-29-11-19)24-18(27)28/h1-9,24H,10-11H2,(H,25,26)(H,27,28).
What are the key properties of [3-[3-[3-[4-(trifluoromethyl)phenoxy]-1H-pyrazol-5-yl]phenyl]oxetan-3-yl]carbamic acid?
[3-[3-[3-[4-(trifluoromethyl)phenoxy]-1H-pyrazol-5-yl]phenyl]oxetan-3-yl]carbamic acid has a molecular weight of 419.36 g/mol, XLogP of 4.38, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[3-[4-(trifluoromethyl)phenoxy]-1H-pyrazol-5-yl]phenyl]oxetan-3-yl]carbamic acid is sourced from PubChem (CID 67111092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).