5-[(2,6-dichloro-3-fluorophenyl)-methoxymethyl]-3-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-c]pyridazine

C18H14Cl2FN5O — CID 86679065

IUPAC5-[(2,6-dichloro-3-fluorophenyl)-methoxymethyl]-3-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-c]pyridazine
SMILESCOC(c1c(Cl)ccc(F)c1Cl)c1c[nH]c2nnc(-c3cnn(C)c3)cc12
InChIInChI=1S/C18H14Cl2FN5O/c1-26-8-9(6-23-26)14-5-10-11(7-22-18(10)25-24-14)17(27-2)15-12(19)3-4-13(21)16(15)20/h3-8,17H,1-2H3,(H,22,25)
InChIKeyBHGZXGZSABDJIC-UHFFFAOYSA-N
MW406.25 g/mol
LogP4.54
Rot. Bonds4

About 5-[(2,6-dichloro-3-fluorophenyl)-methoxymethyl]-3-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-c]pyridazine

5-[(2,6-dichloro-3-fluorophenyl)-methoxymethyl]-3-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-c]pyridazine (PubChem CID 86679065) has the molecular formula C18H14Cl2FN5O and a molecular weight of 406.25 g/mol. Its IUPAC name is 5-[(2,6-dichloro-3-fluorophenyl)-methoxymethyl]-3-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-c]pyridazine.

Molecular Properties

Compound Name5-[(2,6-dichloro-3-fluorophenyl)-methoxymethyl]-3-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-c]pyridazine
PubChem CID86679065
Molecular FormulaC18H14Cl2FN5O
Molecular Weight406.25 g/mol
Exact Mass405.06
IUPAC Name5-[(2,6-dichloro-3-fluorophenyl)-methoxymethyl]-3-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-c]pyridazine
SMILESCOC(c1c(Cl)ccc(F)c1Cl)c1c[nH]c2nnc(-c3cnn(C)c3)cc12
InChIInChI=1S/C18H14Cl2FN5O/c1-26-8-9(6-23-26)14-5-10-11(7-22-18(10)25-24-14)17(27-2)15-12(19)3-4-13(21)16(15)20/h3-8,17H,1-2H3,(H,22,25)
InChIKeyBHGZXGZSABDJIC-UHFFFAOYSA-N
XLogP4.54
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.25
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,6-dichloro-3-fluorophenyl)-methoxymethyl]-3-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-c]pyridazine?
The IUPAC name of 5-[(2,6-dichloro-3-fluorophenyl)-methoxymethyl]-3-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-c]pyridazine (CID 86679065) is 5-[(2,6-dichloro-3-fluorophenyl)-methoxymethyl]-3-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-c]pyridazine.
What is the SMILES notation for 5-[(2,6-dichloro-3-fluorophenyl)-methoxymethyl]-3-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-c]pyridazine?
The canonical SMILES for 5-[(2,6-dichloro-3-fluorophenyl)-methoxymethyl]-3-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-c]pyridazine is COC(c1c(Cl)ccc(F)c1Cl)c1c[nH]c2nnc(-c3cnn(C)c3)cc12.
What is the InChIKey of 5-[(2,6-dichloro-3-fluorophenyl)-methoxymethyl]-3-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-c]pyridazine?
The InChIKey is BHGZXGZSABDJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2FN5O/c1-26-8-9(6-23-26)14-5-10-11(7-22-18(10)25-24-14)17(27-2)15-12(19)3-4-13(21)16(15)20/h3-8,17H,1-2H3,(H,22,25).
What are the key properties of 5-[(2,6-dichloro-3-fluorophenyl)-methoxymethyl]-3-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-c]pyridazine?
5-[(2,6-dichloro-3-fluorophenyl)-methoxymethyl]-3-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-c]pyridazine has a molecular weight of 406.25 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,6-dichloro-3-fluorophenyl)-methoxymethyl]-3-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-c]pyridazine is sourced from PubChem (CID 86679065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).