1-(3-fluoropyrrolidin-1-yl)prop-2-en-1-one;2-[5-(3-methoxypropyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol

C23H27FN4O3 — CID 177023763

IUPAC1-(3-fluoropyrrolidin-1-yl)prop-2-en-1-one;2-[5-(3-methoxypropyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol
SMILESC=CC(=O)N1CCC(F)C1.COCCCc1c[nH]c2nnc(-c3ccccc3O)cc12
InChIInChI=1S/C16H17N3O2.C7H10FNO/c1-21-8-4-5-11-10-17-16-13(11)9-14(18-19-16)12-6-2-3-7-15(12)20;1-2-7(10)9-4-3-6(8)5-9/h2-3,6-7,9-10,20H,4-5,8H2,1H3,(H,17,19);2,6H,1,3-5H2
InChIKeySWMYZGXIMDYNLS-UHFFFAOYSA-N
MW426.49 g/mol
LogP3.65
Rot. Bonds6

About 1-(3-fluoropyrrolidin-1-yl)prop-2-en-1-one;2-[5-(3-methoxypropyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol

1-(3-fluoropyrrolidin-1-yl)prop-2-en-1-one;2-[5-(3-methoxypropyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol (PubChem CID 177023763) has the molecular formula C23H27FN4O3 and a molecular weight of 426.49 g/mol. Its IUPAC name is 1-(3-fluoropyrrolidin-1-yl)prop-2-en-1-one;2-[5-(3-methoxypropyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol.

Molecular Properties

Compound Name1-(3-fluoropyrrolidin-1-yl)prop-2-en-1-one;2-[5-(3-methoxypropyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol
PubChem CID177023763
Molecular FormulaC23H27FN4O3
Molecular Weight426.49 g/mol
Exact Mass426.21
IUPAC Name1-(3-fluoropyrrolidin-1-yl)prop-2-en-1-one;2-[5-(3-methoxypropyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol
SMILESC=CC(=O)N1CCC(F)C1.COCCCc1c[nH]c2nnc(-c3ccccc3O)cc12
InChIInChI=1S/C16H17N3O2.C7H10FNO/c1-21-8-4-5-11-10-17-16-13(11)9-14(18-19-16)12-6-2-3-7-15(12)20;1-2-7(10)9-4-3-6(8)5-9/h2-3,6-7,9-10,20H,4-5,8H2,1H3,(H,17,19);2,6H,1,3-5H2
InChIKeySWMYZGXIMDYNLS-UHFFFAOYSA-N
XLogP3.65
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[3-[3-(2-hydroxyphenyl)-5-(3-methoxypropyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]prop-2-en-1-one
CID 177024036
2-(5-bromo-7H-pyrrolo[2,3-c]pyridazin-3-yl)phenol;1-pyrrolidin-1-ylprop-2-en-1-one
CID 177024163
1-[(3S,4S)-4-fluoro-3-[3-(2-hydroxyphenyl)-5-methyl-7H-pyrrolo[2,3-c]pyridazin-6-yl]piperidin-1-yl]prop-2-en-1-one
CID 177024072
1-[3-[5-[(dimethylamino)methyl]-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]prop-2-en-1-one
CID 177023235
1-[3-[5-acetyl-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]prop-2-en-1-one
CID 177023470
1-[4-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-5-yl]piperidin-1-yl]ethanone
CID 163374374
1-[3-[5-bromo-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]prop-2-en-1-one
CID 177024027
1-[(3S)-3-[5-[(3S,4R)-4-fluorooxolan-3-yl]-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 177024194
1-[(3R)-3-[3-(2-hydroxyphenyl)-5-(oxan-4-yl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 177024008
1-[3-[3-(2-hydroxyphenyl)-5-[(3R)-3-methylpiperidin-1-yl]-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]prop-2-en-1-one
CID 177023816
1-[3-[3-(2-hydroxyphenyl)-5-(3-hydroxyprop-1-ynyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]prop-2-en-1-one
CID 177023531
1-[(3R)-3-[3-(2-hydroxyphenyl)-5-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 177023677

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoropyrrolidin-1-yl)prop-2-en-1-one;2-[5-(3-methoxypropyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol?
The IUPAC name of 1-(3-fluoropyrrolidin-1-yl)prop-2-en-1-one;2-[5-(3-methoxypropyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol (CID 177023763) is 1-(3-fluoropyrrolidin-1-yl)prop-2-en-1-one;2-[5-(3-methoxypropyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol.
What is the SMILES notation for 1-(3-fluoropyrrolidin-1-yl)prop-2-en-1-one;2-[5-(3-methoxypropyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol?
The canonical SMILES for 1-(3-fluoropyrrolidin-1-yl)prop-2-en-1-one;2-[5-(3-methoxypropyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol is C=CC(=O)N1CCC(F)C1.COCCCc1c[nH]c2nnc(-c3ccccc3O)cc12.
What is the InChIKey of 1-(3-fluoropyrrolidin-1-yl)prop-2-en-1-one;2-[5-(3-methoxypropyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol?
The InChIKey is SWMYZGXIMDYNLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2.C7H10FNO/c1-21-8-4-5-11-10-17-16-13(11)9-14(18-19-16)12-6-2-3-7-15(12)20;1-2-7(10)9-4-3-6(8)5-9/h2-3,6-7,9-10,20H,4-5,8H2,1H3,(H,17,19);2,6H,1,3-5H2.
What are the key properties of 1-(3-fluoropyrrolidin-1-yl)prop-2-en-1-one;2-[5-(3-methoxypropyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol?
1-(3-fluoropyrrolidin-1-yl)prop-2-en-1-one;2-[5-(3-methoxypropyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol has a molecular weight of 426.49 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoropyrrolidin-1-yl)prop-2-en-1-one;2-[5-(3-methoxypropyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol is sourced from PubChem (CID 177023763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).