5-(3-anilinopyrrolidin-1-yl)-4-chloro-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one

C21H18ClF3N4O — CID 133301471

IUPAC5-(3-anilinopyrrolidin-1-yl)-4-chloro-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one
SMILESO=c1c(Cl)c(N2CCC(Nc3ccccc3)C2)cnn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H18ClF3N4O/c22-19-18(28-10-9-16(13-28)27-15-6-2-1-3-7-15)12-26-29(20(19)30)17-8-4-5-14(11-17)21(23,24)25/h1-8,11-12,16,27H,9-10,13H2
InChIKeyWDCQWPQAAPPLEZ-UHFFFAOYSA-N
MW434.85 g/mol
LogP4.60
Rot. Bonds4

About 5-(3-anilinopyrrolidin-1-yl)-4-chloro-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one

5-(3-anilinopyrrolidin-1-yl)-4-chloro-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one (PubChem CID 133301471) has the molecular formula C21H18ClF3N4O and a molecular weight of 434.85 g/mol. Its IUPAC name is 5-(3-anilinopyrrolidin-1-yl)-4-chloro-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one.

Molecular Properties

Compound Name5-(3-anilinopyrrolidin-1-yl)-4-chloro-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one
PubChem CID133301471
Molecular FormulaC21H18ClF3N4O
Molecular Weight434.85 g/mol
Exact Mass434.11
IUPAC Name5-(3-anilinopyrrolidin-1-yl)-4-chloro-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one
SMILESO=c1c(Cl)c(N2CCC(Nc3ccccc3)C2)cnn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H18ClF3N4O/c22-19-18(28-10-9-16(13-28)27-15-6-2-1-3-7-15)12-26-29(20(19)30)17-8-4-5-14(11-17)21(23,24)25/h1-8,11-12,16,27H,9-10,13H2
InChIKeyWDCQWPQAAPPLEZ-UHFFFAOYSA-N
XLogP4.60
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.85
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(3-anilinopyrrolidin-1-yl)-4-chloro-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one?
The IUPAC name of 5-(3-anilinopyrrolidin-1-yl)-4-chloro-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one (CID 133301471) is 5-(3-anilinopyrrolidin-1-yl)-4-chloro-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one.
What is the SMILES notation for 5-(3-anilinopyrrolidin-1-yl)-4-chloro-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one?
The canonical SMILES for 5-(3-anilinopyrrolidin-1-yl)-4-chloro-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one is O=c1c(Cl)c(N2CCC(Nc3ccccc3)C2)cnn1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-(3-anilinopyrrolidin-1-yl)-4-chloro-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one?
The InChIKey is WDCQWPQAAPPLEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N4O/c22-19-18(28-10-9-16(13-28)27-15-6-2-1-3-7-15)12-26-29(20(19)30)17-8-4-5-14(11-17)21(23,24)25/h1-8,11-12,16,27H,9-10,13H2.
What are the key properties of 5-(3-anilinopyrrolidin-1-yl)-4-chloro-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one?
5-(3-anilinopyrrolidin-1-yl)-4-chloro-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one has a molecular weight of 434.85 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-anilinopyrrolidin-1-yl)-4-chloro-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one is sourced from PubChem (CID 133301471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).