2-ethyl-5-(3-isocyanophenyl)-1H-pyrazol-3-one;1-ethyl-3-(3-isocyanophenyl)-5-[4-(trifluoromethyl)phenoxy]pyrazole;1-fluoro-4-(trifluoromethyl)benzene

C38H29F7N6O2 — CID 160786171

IUPAC2-ethyl-5-(3-isocyanophenyl)-1H-pyrazol-3-one;1-ethyl-3-(3-isocyanophenyl)-5-[4-(trifluoromethyl)phenoxy]pyrazole;1-fluoro-4-(trifluoromethyl)benzene
SMILESFc1ccc(C(F)(F)F)cc1.[C-]#[N+]c1cccc(-c2cc(=O)n(CC)[nH]2)c1.[C-]#[N+]c1cccc(-c2cc(Oc3ccc(C(F)(F)F)cc3)n(CC)n2)c1
InChIInChI=1S/C19H14F3N3O.C12H11N3O.C7H4F4/c1-3-25-18(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;1-3-15-12(16)8-11(14-15)9-5-4-6-10(7-9)13-2;8-6-3-1-5(2-4-6)7(9,10)11/h4-12H,3H2,1H3;4-8,14H,3H2,1H3;1-4H
InChIKeySBFSRLZNAYGQJN-UHFFFAOYSA-N
MW734.68 g/mol
LogP11.19
Rot. Bonds6

About 2-ethyl-5-(3-isocyanophenyl)-1H-pyrazol-3-one;1-ethyl-3-(3-isocyanophenyl)-5-[4-(trifluoromethyl)phenoxy]pyrazole;1-fluoro-4-(trifluoromethyl)benzene

2-ethyl-5-(3-isocyanophenyl)-1H-pyrazol-3-one;1-ethyl-3-(3-isocyanophenyl)-5-[4-(trifluoromethyl)phenoxy]pyrazole;1-fluoro-4-(trifluoromethyl)benzene (PubChem CID 160786171) has the molecular formula C38H29F7N6O2 and a molecular weight of 734.68 g/mol. Its IUPAC name is 2-ethyl-5-(3-isocyanophenyl)-1H-pyrazol-3-one;1-ethyl-3-(3-isocyanophenyl)-5-[4-(trifluoromethyl)phenoxy]pyrazole;1-fluoro-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-ethyl-5-(3-isocyanophenyl)-1H-pyrazol-3-one;1-ethyl-3-(3-isocyanophenyl)-5-[4-(trifluoromethyl)phenoxy]pyrazole;1-fluoro-4-(trifluoromethyl)benzene
PubChem CID160786171
Molecular FormulaC38H29F7N6O2
Molecular Weight734.68 g/mol
Exact Mass734.22
IUPAC Name2-ethyl-5-(3-isocyanophenyl)-1H-pyrazol-3-one;1-ethyl-3-(3-isocyanophenyl)-5-[4-(trifluoromethyl)phenoxy]pyrazole;1-fluoro-4-(trifluoromethyl)benzene
SMILESFc1ccc(C(F)(F)F)cc1.[C-]#[N+]c1cccc(-c2cc(=O)n(CC)[nH]2)c1.[C-]#[N+]c1cccc(-c2cc(Oc3ccc(C(F)(F)F)cc3)n(CC)n2)c1
InChIInChI=1S/C19H14F3N3O.C12H11N3O.C7H4F4/c1-3-25-18(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;1-3-15-12(16)8-11(14-15)9-5-4-6-10(7-9)13-2;8-6-3-1-5(2-4-6)7(9,10)11/h4-12H,3H2,1H3;4-8,14H,3H2,1H3;1-4H
InChIKeySBFSRLZNAYGQJN-UHFFFAOYSA-N
XLogP11.19
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.68
LogP ≤ 511.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-ethyl-5-(3-isocyanophenyl)-1H-pyrazol-3-one;1-ethyl-3-(3-isocyanophenyl)-5-[4-(trifluoromethyl)phenoxy]pyrazole;1-fluoro-4-(trifluoromethyl)benzene?
The IUPAC name of 2-ethyl-5-(3-isocyanophenyl)-1H-pyrazol-3-one;1-ethyl-3-(3-isocyanophenyl)-5-[4-(trifluoromethyl)phenoxy]pyrazole;1-fluoro-4-(trifluoromethyl)benzene (CID 160786171) is 2-ethyl-5-(3-isocyanophenyl)-1H-pyrazol-3-one;1-ethyl-3-(3-isocyanophenyl)-5-[4-(trifluoromethyl)phenoxy]pyrazole;1-fluoro-4-(trifluoromethyl)benzene.
What is the SMILES notation for 2-ethyl-5-(3-isocyanophenyl)-1H-pyrazol-3-one;1-ethyl-3-(3-isocyanophenyl)-5-[4-(trifluoromethyl)phenoxy]pyrazole;1-fluoro-4-(trifluoromethyl)benzene?
The canonical SMILES for 2-ethyl-5-(3-isocyanophenyl)-1H-pyrazol-3-one;1-ethyl-3-(3-isocyanophenyl)-5-[4-(trifluoromethyl)phenoxy]pyrazole;1-fluoro-4-(trifluoromethyl)benzene is Fc1ccc(C(F)(F)F)cc1.[C-]#[N+]c1cccc(-c2cc(=O)n(CC)[nH]2)c1.[C-]#[N+]c1cccc(-c2cc(Oc3ccc(C(F)(F)F)cc3)n(CC)n2)c1.
What is the InChIKey of 2-ethyl-5-(3-isocyanophenyl)-1H-pyrazol-3-one;1-ethyl-3-(3-isocyanophenyl)-5-[4-(trifluoromethyl)phenoxy]pyrazole;1-fluoro-4-(trifluoromethyl)benzene?
The InChIKey is SBFSRLZNAYGQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N3O.C12H11N3O.C7H4F4/c1-3-25-18(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;1-3-15-12(16)8-11(14-15)9-5-4-6-10(7-9)13-2;8-6-3-1-5(2-4-6)7(9,10)11/h4-12H,3H2,1H3;4-8,14H,3H2,1H3;1-4H.
What are the key properties of 2-ethyl-5-(3-isocyanophenyl)-1H-pyrazol-3-one;1-ethyl-3-(3-isocyanophenyl)-5-[4-(trifluoromethyl)phenoxy]pyrazole;1-fluoro-4-(trifluoromethyl)benzene?
2-ethyl-5-(3-isocyanophenyl)-1H-pyrazol-3-one;1-ethyl-3-(3-isocyanophenyl)-5-[4-(trifluoromethyl)phenoxy]pyrazole;1-fluoro-4-(trifluoromethyl)benzene has a molecular weight of 734.68 g/mol, XLogP of 11.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-(3-isocyanophenyl)-1H-pyrazol-3-one;1-ethyl-3-(3-isocyanophenyl)-5-[4-(trifluoromethyl)phenoxy]pyrazole;1-fluoro-4-(trifluoromethyl)benzene is sourced from PubChem (CID 160786171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).