oxetan-3-yl 4-(2-chloro-6-fluorophenyl)-2-[1-[(2S)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate

C21H18ClF4N3O4 — CID 154636156

IUPACoxetan-3-yl 4-(2-chloro-6-fluorophenyl)-2-[1-[(2S)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate
SMILESC[C@H](O)Cn1ncc(-c2[nH]cc(-c3c(F)cccc3Cl)c2C(=O)OC2COC2)c1C(F)(F)F
InChIInChI=1S/C21H18ClF4N3O4/c1-10(30)7-29-19(21(24,25)26)13(6-28-29)18-17(20(31)33-11-8-32-9-11)12(5-27-18)16-14(22)3-2-4-15(16)23/h2-6,10-11,27,30H,7-9H2,1H3/t10-/m0/s1
InChIKeyIQBAGYZCARTCQO-JTQLQIEISA-N
MW487.84 g/mol
LogP4.29
Rot. Bonds6

About oxetan-3-yl 4-(2-chloro-6-fluorophenyl)-2-[1-[(2S)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate

oxetan-3-yl 4-(2-chloro-6-fluorophenyl)-2-[1-[(2S)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate (PubChem CID 154636156) has the molecular formula C21H18ClF4N3O4 and a molecular weight of 487.84 g/mol. Its IUPAC name is oxetan-3-yl 4-(2-chloro-6-fluorophenyl)-2-[1-[(2S)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameoxetan-3-yl 4-(2-chloro-6-fluorophenyl)-2-[1-[(2S)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate
PubChem CID154636156
Molecular FormulaC21H18ClF4N3O4
Molecular Weight487.84 g/mol
Exact Mass487.09
IUPAC Nameoxetan-3-yl 4-(2-chloro-6-fluorophenyl)-2-[1-[(2S)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate
SMILESC[C@H](O)Cn1ncc(-c2[nH]cc(-c3c(F)cccc3Cl)c2C(=O)OC2COC2)c1C(F)(F)F
InChIInChI=1S/C21H18ClF4N3O4/c1-10(30)7-29-19(21(24,25)26)13(6-28-29)18-17(20(31)33-11-8-32-9-11)12(5-27-18)16-14(22)3-2-4-15(16)23/h2-6,10-11,27,30H,7-9H2,1H3/t10-/m0/s1
InChIKeyIQBAGYZCARTCQO-JTQLQIEISA-N
XLogP4.29
TPSA89.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.84
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of oxetan-3-yl 4-(2-chloro-6-fluorophenyl)-2-[1-[(2S)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate?
The IUPAC name of oxetan-3-yl 4-(2-chloro-6-fluorophenyl)-2-[1-[(2S)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate (CID 154636156) is oxetan-3-yl 4-(2-chloro-6-fluorophenyl)-2-[1-[(2S)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for oxetan-3-yl 4-(2-chloro-6-fluorophenyl)-2-[1-[(2S)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for oxetan-3-yl 4-(2-chloro-6-fluorophenyl)-2-[1-[(2S)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate is C[C@H](O)Cn1ncc(-c2[nH]cc(-c3c(F)cccc3Cl)c2C(=O)OC2COC2)c1C(F)(F)F.
What is the InChIKey of oxetan-3-yl 4-(2-chloro-6-fluorophenyl)-2-[1-[(2S)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate?
The InChIKey is IQBAGYZCARTCQO-JTQLQIEISA-N. The full InChI is InChI=1S/C21H18ClF4N3O4/c1-10(30)7-29-19(21(24,25)26)13(6-28-29)18-17(20(31)33-11-8-32-9-11)12(5-27-18)16-14(22)3-2-4-15(16)23/h2-6,10-11,27,30H,7-9H2,1H3/t10-/m0/s1.
What are the key properties of oxetan-3-yl 4-(2-chloro-6-fluorophenyl)-2-[1-[(2S)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate?
oxetan-3-yl 4-(2-chloro-6-fluorophenyl)-2-[1-[(2S)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate has a molecular weight of 487.84 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxetan-3-yl 4-(2-chloro-6-fluorophenyl)-2-[1-[(2S)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 154636156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).