[2-chloro-5-[3-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]-1,2-oxazol-5-yl]phenyl]-(ethylamino)methanol

C19H15ClF8N4O2 — CID 167067629

IUPAC[2-chloro-5-[3-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]-1,2-oxazol-5-yl]phenyl]-(ethylamino)methanol
SMILESCCNC(O)c1cc(-c2cc(-c3c(C(F)(F)F)c(C(F)(F)C(F)(F)F)nn3C)no2)ccc1Cl
InChIInChI=1S/C19H15ClF8N4O2/c1-3-29-16(33)9-6-8(4-5-10(9)20)12-7-11(31-34-12)14-13(18(23,24)25)15(30-32(14)2)17(21,22)19(26,27)28/h4-7,16,29,33H,3H2,1-2H3
InChIKeyCGNVFBSCSZHHDB-UHFFFAOYSA-N
MW518.79 g/mol
LogP5.67
Rot. Bonds6

About [2-chloro-5-[3-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]-1,2-oxazol-5-yl]phenyl]-(ethylamino)methanol

[2-chloro-5-[3-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]-1,2-oxazol-5-yl]phenyl]-(ethylamino)methanol (PubChem CID 167067629) has the molecular formula C19H15ClF8N4O2 and a molecular weight of 518.79 g/mol. Its IUPAC name is [2-chloro-5-[3-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]-1,2-oxazol-5-yl]phenyl]-(ethylamino)methanol.

Molecular Properties

Compound Name[2-chloro-5-[3-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]-1,2-oxazol-5-yl]phenyl]-(ethylamino)methanol
PubChem CID167067629
Molecular FormulaC19H15ClF8N4O2
Molecular Weight518.79 g/mol
Exact Mass518.08
IUPAC Name[2-chloro-5-[3-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]-1,2-oxazol-5-yl]phenyl]-(ethylamino)methanol
SMILESCCNC(O)c1cc(-c2cc(-c3c(C(F)(F)F)c(C(F)(F)C(F)(F)F)nn3C)no2)ccc1Cl
InChIInChI=1S/C19H15ClF8N4O2/c1-3-29-16(33)9-6-8(4-5-10(9)20)12-7-11(31-34-12)14-13(18(23,24)25)15(30-32(14)2)17(21,22)19(26,27)28/h4-7,16,29,33H,3H2,1-2H3
InChIKeyCGNVFBSCSZHHDB-UHFFFAOYSA-N
XLogP5.67
TPSA76.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.79
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-5-[3-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]-1,2-oxazol-5-yl]phenyl]-(ethylamino)methanol?
The IUPAC name of [2-chloro-5-[3-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]-1,2-oxazol-5-yl]phenyl]-(ethylamino)methanol (CID 167067629) is [2-chloro-5-[3-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]-1,2-oxazol-5-yl]phenyl]-(ethylamino)methanol.
What is the SMILES notation for [2-chloro-5-[3-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]-1,2-oxazol-5-yl]phenyl]-(ethylamino)methanol?
The canonical SMILES for [2-chloro-5-[3-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]-1,2-oxazol-5-yl]phenyl]-(ethylamino)methanol is CCNC(O)c1cc(-c2cc(-c3c(C(F)(F)F)c(C(F)(F)C(F)(F)F)nn3C)no2)ccc1Cl.
What is the InChIKey of [2-chloro-5-[3-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]-1,2-oxazol-5-yl]phenyl]-(ethylamino)methanol?
The InChIKey is CGNVFBSCSZHHDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF8N4O2/c1-3-29-16(33)9-6-8(4-5-10(9)20)12-7-11(31-34-12)14-13(18(23,24)25)15(30-32(14)2)17(21,22)19(26,27)28/h4-7,16,29,33H,3H2,1-2H3.
What are the key properties of [2-chloro-5-[3-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]-1,2-oxazol-5-yl]phenyl]-(ethylamino)methanol?
[2-chloro-5-[3-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]-1,2-oxazol-5-yl]phenyl]-(ethylamino)methanol has a molecular weight of 518.79 g/mol, XLogP of 5.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-5-[3-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]-1,2-oxazol-5-yl]phenyl]-(ethylamino)methanol is sourced from PubChem (CID 167067629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).