(E,2Z)-1-[5-(4-chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-ethylidene-3-fluoropent-3-en-1-one

C17H15ClF4N2O2 — CID 162579441

IUPAC(E,2Z)-1-[5-(4-chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-ethylidene-3-fluoropent-3-en-1-one
SMILESC/C=C(C(=O)N1N=C(C(F)(F)F)CC1(O)c1ccc(Cl)cc1)\C(F)=C/C
InChIInChI=1S/C17H15ClF4N2O2/c1-3-12(13(19)4-2)15(25)24-16(26,9-14(23-24)17(20,21)22)10-5-7-11(18)8-6-10/h3-8,26H,9H2,1-2H3/b12-3+,13-4+
InChIKeySCKMEAWQTXGXTD-VMUJYBKFSA-N
MW390.76 g/mol
LogP4.46
Rot. Bonds3

About (E,2Z)-1-[5-(4-chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-ethylidene-3-fluoropent-3-en-1-one

(E,2Z)-1-[5-(4-chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-ethylidene-3-fluoropent-3-en-1-one (PubChem CID 162579441) has the molecular formula C17H15ClF4N2O2 and a molecular weight of 390.76 g/mol. Its IUPAC name is (E,2Z)-1-[5-(4-chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-ethylidene-3-fluoropent-3-en-1-one.

Molecular Properties

Compound Name(E,2Z)-1-[5-(4-chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-ethylidene-3-fluoropent-3-en-1-one
PubChem CID162579441
Molecular FormulaC17H15ClF4N2O2
Molecular Weight390.76 g/mol
Exact Mass390.08
IUPAC Name(E,2Z)-1-[5-(4-chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-ethylidene-3-fluoropent-3-en-1-one
SMILESC/C=C(C(=O)N1N=C(C(F)(F)F)CC1(O)c1ccc(Cl)cc1)\C(F)=C/C
InChIInChI=1S/C17H15ClF4N2O2/c1-3-12(13(19)4-2)15(25)24-16(26,9-14(23-24)17(20,21)22)10-5-7-11(18)8-6-10/h3-8,26H,9H2,1-2H3/b12-3+,13-4+
InChIKeySCKMEAWQTXGXTD-VMUJYBKFSA-N
XLogP4.46
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.76
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,2Z)-1-[5-(4-chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-ethylidene-3-fluoropent-3-en-1-one?
The IUPAC name of (E,2Z)-1-[5-(4-chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-ethylidene-3-fluoropent-3-en-1-one (CID 162579441) is (E,2Z)-1-[5-(4-chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-ethylidene-3-fluoropent-3-en-1-one.
What is the SMILES notation for (E,2Z)-1-[5-(4-chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-ethylidene-3-fluoropent-3-en-1-one?
The canonical SMILES for (E,2Z)-1-[5-(4-chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-ethylidene-3-fluoropent-3-en-1-one is C/C=C(C(=O)N1N=C(C(F)(F)F)CC1(O)c1ccc(Cl)cc1)\C(F)=C/C.
What is the InChIKey of (E,2Z)-1-[5-(4-chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-ethylidene-3-fluoropent-3-en-1-one?
The InChIKey is SCKMEAWQTXGXTD-VMUJYBKFSA-N. The full InChI is InChI=1S/C17H15ClF4N2O2/c1-3-12(13(19)4-2)15(25)24-16(26,9-14(23-24)17(20,21)22)10-5-7-11(18)8-6-10/h3-8,26H,9H2,1-2H3/b12-3+,13-4+.
What are the key properties of (E,2Z)-1-[5-(4-chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-ethylidene-3-fluoropent-3-en-1-one?
(E,2Z)-1-[5-(4-chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-ethylidene-3-fluoropent-3-en-1-one has a molecular weight of 390.76 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2Z)-1-[5-(4-chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-ethylidene-3-fluoropent-3-en-1-one is sourced from PubChem (CID 162579441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).