2-[7-(2-hydroxypropyl)pyrrolo[2,3-c]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol

C17H16F3N3O2 — CID 172624548

IUPAC2-[7-(2-hydroxypropyl)pyrrolo[2,3-c]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol
SMILESCc1cc(C(F)(F)F)cc(O)c1-c1cc2ccn(CC(C)O)c2nn1
InChIInChI=1S/C17H16F3N3O2/c1-9-5-12(17(18,19)20)7-14(25)15(9)13-6-11-3-4-23(8-10(2)24)16(11)22-21-13/h3-7,10,24-25H,8H2,1-2H3
InChIKeyCSLLBHYDZQJRLB-UHFFFAOYSA-N
MW351.33 g/mol
LogP3.51
Rot. Bonds3

About 2-[7-(2-hydroxypropyl)pyrrolo[2,3-c]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol

2-[7-(2-hydroxypropyl)pyrrolo[2,3-c]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol (PubChem CID 172624548) has the molecular formula C17H16F3N3O2 and a molecular weight of 351.33 g/mol. Its IUPAC name is 2-[7-(2-hydroxypropyl)pyrrolo[2,3-c]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[7-(2-hydroxypropyl)pyrrolo[2,3-c]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol
PubChem CID172624548
Molecular FormulaC17H16F3N3O2
Molecular Weight351.33 g/mol
Exact Mass351.12
IUPAC Name2-[7-(2-hydroxypropyl)pyrrolo[2,3-c]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol
SMILESCc1cc(C(F)(F)F)cc(O)c1-c1cc2ccn(CC(C)O)c2nn1
InChIInChI=1S/C17H16F3N3O2/c1-9-5-12(17(18,19)20)7-14(25)15(9)13-6-11-3-4-23(8-10(2)24)16(11)22-21-13/h3-7,10,24-25H,8H2,1-2H3
InChIKeyCSLLBHYDZQJRLB-UHFFFAOYSA-N
XLogP3.51
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.33
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[6-[[(3S)-3-hydroxy-2-methylbutyl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol
CID 163200926
2-[6-[[1-(2-hydroxypropyl)piperidin-3-yl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol
CID 155284573
3-methyl-2-[6-(piperidin-1-ylmethyl)pyridazin-3-yl]-5-(trifluoromethyl)phenol
CID 177105946
3-methyl-2-[6-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol
CID 155284812
3-methyl-2-[6-(methylideneamino)-5-(trifluoromethyl)pyridazin-3-yl]-5-(trifluoromethyl)phenol
CID 155305798
ethane;3-methyl-2-(2-methylpyrazolo[3,4-b]pyridin-6-yl)-5-(trifluoromethyl)phenol
CID 177136418
2-[6-[2-[[ethyl(methyl)amino]methyl]-1-hydroxybutyl]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol
CID 169189947
2-[6-[(benzylamino)methyl]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol
CID 177105905
3-[[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyridazin-3-yl]methylamino]-1-methylpyrrolidine-2,5-dione
CID 177105871
3-methyl-2-[6-[(1-methylpyrrolidin-3-yl)amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol
CID 155319514
3-methyl-2-[6-[(thiophen-2-ylmethylamino)methyl]pyridazin-3-yl]-5-(trifluoromethyl)phenol
CID 177105941
2-[6-[(3-hydroxycyclohexyl)amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol
CID 155284560

Frequently Asked Questions

What is the IUPAC name of 2-[7-(2-hydroxypropyl)pyrrolo[2,3-c]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol?
The IUPAC name of 2-[7-(2-hydroxypropyl)pyrrolo[2,3-c]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol (CID 172624548) is 2-[7-(2-hydroxypropyl)pyrrolo[2,3-c]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[7-(2-hydroxypropyl)pyrrolo[2,3-c]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol?
The canonical SMILES for 2-[7-(2-hydroxypropyl)pyrrolo[2,3-c]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol is Cc1cc(C(F)(F)F)cc(O)c1-c1cc2ccn(CC(C)O)c2nn1.
What is the InChIKey of 2-[7-(2-hydroxypropyl)pyrrolo[2,3-c]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol?
The InChIKey is CSLLBHYDZQJRLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O2/c1-9-5-12(17(18,19)20)7-14(25)15(9)13-6-11-3-4-23(8-10(2)24)16(11)22-21-13/h3-7,10,24-25H,8H2,1-2H3.
What are the key properties of 2-[7-(2-hydroxypropyl)pyrrolo[2,3-c]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol?
2-[7-(2-hydroxypropyl)pyrrolo[2,3-c]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol has a molecular weight of 351.33 g/mol, XLogP of 3.51, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(2-hydroxypropyl)pyrrolo[2,3-c]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol is sourced from PubChem (CID 172624548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).