1-[3-[5-fluoro-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one

C19H17FN4O2 — CID 177023715

IUPAC1-[3-[5-fluoro-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(c2[nH]c3nnc(-c4ccccc4O)cc3c2F)C1
InChIInChI=1S/C19H17FN4O2/c1-2-16(26)24-8-7-11(10-24)18-17(20)13-9-14(22-23-19(13)21-18)12-5-3-4-6-15(12)25/h2-6,9,11,25H,1,7-8,10H2,(H,21,23)
InChIKeyBLLOTNSIXKQPSF-UHFFFAOYSA-N
MW352.37 g/mol
LogP2.97
Rot. Bonds3

About 1-[3-[5-fluoro-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one

1-[3-[5-fluoro-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 177023715) has the molecular formula C19H17FN4O2 and a molecular weight of 352.37 g/mol. Its IUPAC name is 1-[3-[5-fluoro-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[5-fluoro-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID177023715
Molecular FormulaC19H17FN4O2
Molecular Weight352.37 g/mol
Exact Mass352.13
IUPAC Name1-[3-[5-fluoro-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(c2[nH]c3nnc(-c4ccccc4O)cc3c2F)C1
InChIInChI=1S/C19H17FN4O2/c1-2-16(26)24-8-7-11(10-24)18-17(20)13-9-14(22-23-19(13)21-18)12-5-3-4-6-15(12)25/h2-6,9,11,25H,1,7-8,10H2,(H,21,23)
InChIKeyBLLOTNSIXKQPSF-UHFFFAOYSA-N
XLogP2.97
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-fluoro-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[5-fluoro-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 177023715) is 1-[3-[5-fluoro-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[5-fluoro-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[5-fluoro-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(c2[nH]c3nnc(-c4ccccc4O)cc3c2F)C1.
What is the InChIKey of 1-[3-[5-fluoro-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is BLLOTNSIXKQPSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O2/c1-2-16(26)24-8-7-11(10-24)18-17(20)13-9-14(22-23-19(13)21-18)12-5-3-4-6-15(12)25/h2-6,9,11,25H,1,7-8,10H2,(H,21,23).
What are the key properties of 1-[3-[5-fluoro-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one?
1-[3-[5-fluoro-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 352.37 g/mol, XLogP of 2.97, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-fluoro-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 177023715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).