5-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]-2,2,2-trifluoroethyl]-2-nitrophenoxy]-1-methylindazole

C20H19F3N5O5P — CID 167001763

IUPAC5-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]-2,2,2-trifluoroethyl]-2-nitrophenoxy]-1-methylindazole
SMILESCn1ncc2cc(Oc3cc(C(OP(=O)(N4CC4)N4CC4)C(F)(F)F)ccc3[N+](=O)[O-])ccc21
InChIInChI=1S/C20H19F3N5O5P/c1-25-16-5-3-15(10-14(16)12-24-25)32-18-11-13(2-4-17(18)28(29)30)19(20(21,22)23)33-34(31,26-6-7-26)27-8-9-27/h2-5,10-12,19H,6-9H2,1H3
InChIKeyTXTJBPVZMUHELD-UHFFFAOYSA-N
MW497.37 g/mol
LogP4.63
Rot. Bonds8

About 5-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]-2,2,2-trifluoroethyl]-2-nitrophenoxy]-1-methylindazole

5-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]-2,2,2-trifluoroethyl]-2-nitrophenoxy]-1-methylindazole (PubChem CID 167001763) has the molecular formula C20H19F3N5O5P and a molecular weight of 497.37 g/mol. Its IUPAC name is 5-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]-2,2,2-trifluoroethyl]-2-nitrophenoxy]-1-methylindazole.

Molecular Properties

Compound Name5-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]-2,2,2-trifluoroethyl]-2-nitrophenoxy]-1-methylindazole
PubChem CID167001763
Molecular FormulaC20H19F3N5O5P
Molecular Weight497.37 g/mol
Exact Mass497.11
IUPAC Name5-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]-2,2,2-trifluoroethyl]-2-nitrophenoxy]-1-methylindazole
SMILESCn1ncc2cc(Oc3cc(C(OP(=O)(N4CC4)N4CC4)C(F)(F)F)ccc3[N+](=O)[O-])ccc21
InChIInChI=1S/C20H19F3N5O5P/c1-25-16-5-3-15(10-14(16)12-24-25)32-18-11-13(2-4-17(18)28(29)30)19(20(21,22)23)33-34(31,26-6-7-26)27-8-9-27/h2-5,10-12,19H,6-9H2,1H3
InChIKeyTXTJBPVZMUHELD-UHFFFAOYSA-N
XLogP4.63
TPSA102.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.37
LogP ≤ 54.63
H-Bond Donors ≤ 50
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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

6-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]-2,2,2-trifluoroethyl]-2-nitrophenoxy]quinoline
CID 167001923
[4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]-2,2,2-trifluoroethyl]-2-nitrophenoxy]phenyl]-[4-(trifluoromethyl)piperidin-1-yl]methanone
CID 164741305
1-[aziridin-1-yl-[1-(4-nitro-3-phenoxyphenyl)ethoxy]phosphoryl]aziridine
CID 134258940
5-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]-1,3-benzoxazole
CID 134258983
1-[aziridin-1-yl-[1-[3-[4-(2-methylphenyl)phenoxy]-4-nitrophenyl]ethoxy]phosphoryl]aziridine
CID 134259047
4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]-N,N-dimethylbenzenesulfonamide
CID 134258958
1-[aziridin-1-yl-[1-[3-(2,6-difluorophenoxy)-4-nitrophenyl]ethoxy]phosphoryl]aziridine
CID 134258999
2-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]-1,3-benzothiazole
CID 134258954
[4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]phenyl]-piperidin-1-ylmethanone
CID 165016592
1-[4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]phenyl]-2-phenylpropan-1-one
CID 171449710
1-[aziridin-1-yl-[2,2,2-trifluoro-1-(4-nitronaphthalen-1-yl)ethoxy]phosphoryl]aziridine
CID 156529999
1-[aziridin-1-yl-[1-[3-[4-(2,4-difluorophenyl)phenoxy]-4-nitrophenyl]-2,2,2-trifluoroethoxy]phosphoryl]aziridine;2-bromo-N-[(2-bromoethylamino)-[1-[3-[4-(2,4-difluorophenyl)phenoxy]-4-nitrophenyl]-2,2,2-trifluoroethoxy]phosphoryl]ethanamine;4-(2,4-difluorophenyl)phenol;3-[4-(2,4-difluorophenyl)phenoxy]-4-nitrobenzaldehyde;1-[3-[4-(2,4-difluorophenyl)phenoxy]-4-nitrophenyl]ethanol;3-fluoro-4-nitrobenzaldehyde
CID 167680899

Frequently Asked Questions

What is the IUPAC name of 5-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]-2,2,2-trifluoroethyl]-2-nitrophenoxy]-1-methylindazole?
The IUPAC name of 5-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]-2,2,2-trifluoroethyl]-2-nitrophenoxy]-1-methylindazole (CID 167001763) is 5-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]-2,2,2-trifluoroethyl]-2-nitrophenoxy]-1-methylindazole.
What is the SMILES notation for 5-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]-2,2,2-trifluoroethyl]-2-nitrophenoxy]-1-methylindazole?
The canonical SMILES for 5-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]-2,2,2-trifluoroethyl]-2-nitrophenoxy]-1-methylindazole is Cn1ncc2cc(Oc3cc(C(OP(=O)(N4CC4)N4CC4)C(F)(F)F)ccc3[N+](=O)[O-])ccc21.
What is the InChIKey of 5-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]-2,2,2-trifluoroethyl]-2-nitrophenoxy]-1-methylindazole?
The InChIKey is TXTJBPVZMUHELD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N5O5P/c1-25-16-5-3-15(10-14(16)12-24-25)32-18-11-13(2-4-17(18)28(29)30)19(20(21,22)23)33-34(31,26-6-7-26)27-8-9-27/h2-5,10-12,19H,6-9H2,1H3.
What are the key properties of 5-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]-2,2,2-trifluoroethyl]-2-nitrophenoxy]-1-methylindazole?
5-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]-2,2,2-trifluoroethyl]-2-nitrophenoxy]-1-methylindazole has a molecular weight of 497.37 g/mol, XLogP of 4.63, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]-2,2,2-trifluoroethyl]-2-nitrophenoxy]-1-methylindazole is sourced from PubChem (CID 167001763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).