4-chloro-2-(4-nitrophenyl)-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]pyridazin-3-one

C17H17ClF3N5O3 — CID 133371476

IUPAC4-chloro-2-(4-nitrophenyl)-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]pyridazin-3-one
SMILESO=c1c(Cl)c(NCC2CCN(CC(F)(F)F)C2)cnn1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H17ClF3N5O3/c18-15-14(22-7-11-5-6-24(9-11)10-17(19,20)21)8-23-25(16(15)27)12-1-3-13(4-2-12)26(28)29/h1-4,8,11,22H,5-7,9-10H2
InChIKeyZNWUOGBFFRBKIX-UHFFFAOYSA-N
MW431.80 g/mol
LogP3.09
Rot. Bonds6

About 4-chloro-2-(4-nitrophenyl)-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]pyridazin-3-one

4-chloro-2-(4-nitrophenyl)-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]pyridazin-3-one (PubChem CID 133371476) has the molecular formula C17H17ClF3N5O3 and a molecular weight of 431.80 g/mol. Its IUPAC name is 4-chloro-2-(4-nitrophenyl)-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-(4-nitrophenyl)-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]pyridazin-3-one
PubChem CID133371476
Molecular FormulaC17H17ClF3N5O3
Molecular Weight431.80 g/mol
Exact Mass431.10
IUPAC Name4-chloro-2-(4-nitrophenyl)-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]pyridazin-3-one
SMILESO=c1c(Cl)c(NCC2CCN(CC(F)(F)F)C2)cnn1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H17ClF3N5O3/c18-15-14(22-7-11-5-6-24(9-11)10-17(19,20)21)8-23-25(16(15)27)12-1-3-13(4-2-12)26(28)29/h1-4,8,11,22H,5-7,9-10H2
InChIKeyZNWUOGBFFRBKIX-UHFFFAOYSA-N
XLogP3.09
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.80
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(4-nitrophenyl)-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]pyridazin-3-one?
The IUPAC name of 4-chloro-2-(4-nitrophenyl)-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]pyridazin-3-one (CID 133371476) is 4-chloro-2-(4-nitrophenyl)-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]pyridazin-3-one.
What is the SMILES notation for 4-chloro-2-(4-nitrophenyl)-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]pyridazin-3-one?
The canonical SMILES for 4-chloro-2-(4-nitrophenyl)-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]pyridazin-3-one is O=c1c(Cl)c(NCC2CCN(CC(F)(F)F)C2)cnn1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-chloro-2-(4-nitrophenyl)-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]pyridazin-3-one?
The InChIKey is ZNWUOGBFFRBKIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF3N5O3/c18-15-14(22-7-11-5-6-24(9-11)10-17(19,20)21)8-23-25(16(15)27)12-1-3-13(4-2-12)26(28)29/h1-4,8,11,22H,5-7,9-10H2.
What are the key properties of 4-chloro-2-(4-nitrophenyl)-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]pyridazin-3-one?
4-chloro-2-(4-nitrophenyl)-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]pyridazin-3-one has a molecular weight of 431.80 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(4-nitrophenyl)-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]pyridazin-3-one is sourced from PubChem (CID 133371476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).