(4-pyrrol-1-ylphenyl) 3-[1-(6-chloropyridazin-3-yl)-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]propanoate

C27H19ClF3N5O2 — CID 56642149

IUPAC(4-pyrrol-1-ylphenyl) 3-[1-(6-chloropyridazin-3-yl)-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]propanoate
SMILESO=C(CCc1cc(-c2ccc(C(F)(F)F)cc2)n(-c2ccc(Cl)nn2)n1)Oc1ccc(-n2cccc2)cc1
InChIInChI=1S/C27H19ClF3N5O2/c28-24-12-13-25(33-32-24)36-23(18-3-5-19(6-4-18)27(29,30)31)17-20(34-36)7-14-26(37)38-22-10-8-21(9-11-22)35-15-1-2-16-35/h1-6,8-13,15-17H,7,14H2
InChIKeyMYJNYFIOGFHKGE-UHFFFAOYSA-N
MW537.93 g/mol
LogP6.33
Rot. Bonds7

About (4-pyrrol-1-ylphenyl) 3-[1-(6-chloropyridazin-3-yl)-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]propanoate

(4-pyrrol-1-ylphenyl) 3-[1-(6-chloropyridazin-3-yl)-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]propanoate (PubChem CID 56642149) has the molecular formula C27H19ClF3N5O2 and a molecular weight of 537.93 g/mol. Its IUPAC name is (4-pyrrol-1-ylphenyl) 3-[1-(6-chloropyridazin-3-yl)-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]propanoate.

Molecular Properties

Compound Name(4-pyrrol-1-ylphenyl) 3-[1-(6-chloropyridazin-3-yl)-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]propanoate
PubChem CID56642149
Molecular FormulaC27H19ClF3N5O2
Molecular Weight537.93 g/mol
Exact Mass537.12
IUPAC Name(4-pyrrol-1-ylphenyl) 3-[1-(6-chloropyridazin-3-yl)-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]propanoate
SMILESO=C(CCc1cc(-c2ccc(C(F)(F)F)cc2)n(-c2ccc(Cl)nn2)n1)Oc1ccc(-n2cccc2)cc1
InChIInChI=1S/C27H19ClF3N5O2/c28-24-12-13-25(33-32-24)36-23(18-3-5-19(6-4-18)27(29,30)31)17-20(34-36)7-14-26(37)38-22-10-8-21(9-11-22)35-15-1-2-16-35/h1-6,8-13,15-17H,7,14H2
InChIKeyMYJNYFIOGFHKGE-UHFFFAOYSA-N
XLogP6.33
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.93
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-pyrrol-1-ylphenyl) 3-[1-(6-chloropyridazin-3-yl)-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]propanoate?
The IUPAC name of (4-pyrrol-1-ylphenyl) 3-[1-(6-chloropyridazin-3-yl)-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]propanoate (CID 56642149) is (4-pyrrol-1-ylphenyl) 3-[1-(6-chloropyridazin-3-yl)-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]propanoate.
What is the SMILES notation for (4-pyrrol-1-ylphenyl) 3-[1-(6-chloropyridazin-3-yl)-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]propanoate?
The canonical SMILES for (4-pyrrol-1-ylphenyl) 3-[1-(6-chloropyridazin-3-yl)-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]propanoate is O=C(CCc1cc(-c2ccc(C(F)(F)F)cc2)n(-c2ccc(Cl)nn2)n1)Oc1ccc(-n2cccc2)cc1.
What is the InChIKey of (4-pyrrol-1-ylphenyl) 3-[1-(6-chloropyridazin-3-yl)-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]propanoate?
The InChIKey is MYJNYFIOGFHKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClF3N5O2/c28-24-12-13-25(33-32-24)36-23(18-3-5-19(6-4-18)27(29,30)31)17-20(34-36)7-14-26(37)38-22-10-8-21(9-11-22)35-15-1-2-16-35/h1-6,8-13,15-17H,7,14H2.
What are the key properties of (4-pyrrol-1-ylphenyl) 3-[1-(6-chloropyridazin-3-yl)-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]propanoate?
(4-pyrrol-1-ylphenyl) 3-[1-(6-chloropyridazin-3-yl)-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]propanoate has a molecular weight of 537.93 g/mol, XLogP of 6.33, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pyrrol-1-ylphenyl) 3-[1-(6-chloropyridazin-3-yl)-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]propanoate is sourced from PubChem (CID 56642149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).