1-ethyl-3-(3-isocyanophenyl)-5-[4-(trifluoromethyl)phenoxy]pyrazole;2-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]propan-2-amine;oxolane

C44H44F6N6O3 — CID 159265777

IUPAC1-ethyl-3-(3-isocyanophenyl)-5-[4-(trifluoromethyl)phenoxy]pyrazole;2-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]propan-2-amine;oxolane
SMILESC1CCOC1.CCn1nc(-c2cccc(C(C)(C)N)c2)cc1Oc1ccc(C(F)(F)F)cc1.[C-]#[N+]c1cccc(-c2cc(Oc3ccc(C(F)(F)F)cc3)n(CC)n2)c1
InChIInChI=1S/C21H22F3N3O.C19H14F3N3O.C4H8O/c1-4-27-19(28-17-10-8-15(9-11-17)21(22,23)24)13-18(26-27)14-6-5-7-16(12-14)20(2,3)25;1-3-25-18(26-16-9-7-14(8-10-16)19(20,21)22)12-17(24-25)13-5-4-6-15(11-13)23-2;1-2-4-5-3-1/h5-13H,4,25H2,1-3H3;4-12H,3H2,1H3;1-4H2
InChIKeyKXBRJYGBSBLURL-UHFFFAOYSA-N
MW818.86 g/mol
LogP12.30
Rot. Bonds9

About 1-ethyl-3-(3-isocyanophenyl)-5-[4-(trifluoromethyl)phenoxy]pyrazole;2-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]propan-2-amine;oxolane

1-ethyl-3-(3-isocyanophenyl)-5-[4-(trifluoromethyl)phenoxy]pyrazole;2-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]propan-2-amine;oxolane (PubChem CID 159265777) has the molecular formula C44H44F6N6O3 and a molecular weight of 818.86 g/mol. Its IUPAC name is 1-ethyl-3-(3-isocyanophenyl)-5-[4-(trifluoromethyl)phenoxy]pyrazole;2-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]propan-2-amine;oxolane.

Molecular Properties

Compound Name1-ethyl-3-(3-isocyanophenyl)-5-[4-(trifluoromethyl)phenoxy]pyrazole;2-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]propan-2-amine;oxolane
PubChem CID159265777
Molecular FormulaC44H44F6N6O3
Molecular Weight818.86 g/mol
Exact Mass818.34
IUPAC Name1-ethyl-3-(3-isocyanophenyl)-5-[4-(trifluoromethyl)phenoxy]pyrazole;2-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]propan-2-amine;oxolane
SMILESC1CCOC1.CCn1nc(-c2cccc(C(C)(C)N)c2)cc1Oc1ccc(C(F)(F)F)cc1.[C-]#[N+]c1cccc(-c2cc(Oc3ccc(C(F)(F)F)cc3)n(CC)n2)c1
InChIInChI=1S/C21H22F3N3O.C19H14F3N3O.C4H8O/c1-4-27-19(28-17-10-8-15(9-11-17)21(22,23)24)13-18(26-27)14-6-5-7-16(12-14)20(2,3)25;1-3-25-18(26-16-9-7-14(8-10-16)19(20,21)22)12-17(24-25)13-5-4-6-15(11-13)23-2;1-2-4-5-3-1/h5-13H,4,25H2,1-3H3;4-12H,3H2,1H3;1-4H2
InChIKeyKXBRJYGBSBLURL-UHFFFAOYSA-N
XLogP12.30
TPSA93.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.86
LogP ≤ 512.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-isocyanophenyl)-5-[4-(trifluoromethyl)phenoxy]pyrazole;2-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]propan-2-amine;oxolane?
The IUPAC name of 1-ethyl-3-(3-isocyanophenyl)-5-[4-(trifluoromethyl)phenoxy]pyrazole;2-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]propan-2-amine;oxolane (CID 159265777) is 1-ethyl-3-(3-isocyanophenyl)-5-[4-(trifluoromethyl)phenoxy]pyrazole;2-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]propan-2-amine;oxolane.
What is the SMILES notation for 1-ethyl-3-(3-isocyanophenyl)-5-[4-(trifluoromethyl)phenoxy]pyrazole;2-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]propan-2-amine;oxolane?
The canonical SMILES for 1-ethyl-3-(3-isocyanophenyl)-5-[4-(trifluoromethyl)phenoxy]pyrazole;2-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]propan-2-amine;oxolane is C1CCOC1.CCn1nc(-c2cccc(C(C)(C)N)c2)cc1Oc1ccc(C(F)(F)F)cc1.[C-]#[N+]c1cccc(-c2cc(Oc3ccc(C(F)(F)F)cc3)n(CC)n2)c1.
What is the InChIKey of 1-ethyl-3-(3-isocyanophenyl)-5-[4-(trifluoromethyl)phenoxy]pyrazole;2-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]propan-2-amine;oxolane?
The InChIKey is KXBRJYGBSBLURL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O.C19H14F3N3O.C4H8O/c1-4-27-19(28-17-10-8-15(9-11-17)21(22,23)24)13-18(26-27)14-6-5-7-16(12-14)20(2,3)25;1-3-25-18(26-16-9-7-14(8-10-16)19(20,21)22)12-17(24-25)13-5-4-6-15(11-13)23-2;1-2-4-5-3-1/h5-13H,4,25H2,1-3H3;4-12H,3H2,1H3;1-4H2.
What are the key properties of 1-ethyl-3-(3-isocyanophenyl)-5-[4-(trifluoromethyl)phenoxy]pyrazole;2-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]propan-2-amine;oxolane?
1-ethyl-3-(3-isocyanophenyl)-5-[4-(trifluoromethyl)phenoxy]pyrazole;2-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]propan-2-amine;oxolane has a molecular weight of 818.86 g/mol, XLogP of 12.30, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-isocyanophenyl)-5-[4-(trifluoromethyl)phenoxy]pyrazole;2-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]propan-2-amine;oxolane is sourced from PubChem (CID 159265777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).